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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 22:11:34 UTC

Update Date

2021-09-26 22:48:57 UTC

HMDB ID

HMDB0242432

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Description

(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on (1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,2r,4as,6as,6br,8r,9r,10r,11r,12ar,12br,14bs)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004161514562D          

 36 40  0  0  0  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0242718
     RDKit          3D
Madecassic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.9031    2.8673   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    1.5434   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    0.7807    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.5207    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -1.2670    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.3335   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -2.5662   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -3.0406    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -2.0415    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -1.9569    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -0.5571    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3277    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.0024   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.9485   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.5033   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    0.7666    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    0.9169   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    2.0186   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    1.4241    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.4675    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.7786    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    0.4585    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319    1.1179    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.3065   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.7793   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.0910   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -0.1590   -1.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.3705   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.3871    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.1590    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441   -1.5229    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.6344    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.2831   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.4823   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.6139   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.1386   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    3.7212   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    3.0375   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.9003   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.6992    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    1.4352    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.7154    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.4222    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.2006    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -3.3014    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -3.1374    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.7440    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.6872    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -2.2775    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.0111    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.2450    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.3823    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.4215   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.5361   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    2.5642   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    1.2367    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    1.7354   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    2.8098   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.6075   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    2.4896    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.9301    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.3492    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    2.8106    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -0.2708    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797    1.1531    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.1686    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -2.3955   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291   -1.8231   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346    1.1501   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.5906   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -0.1558   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.8050   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -2.4090    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.9934    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.5733    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -1.3473    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.6146   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.6104   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -2.2249   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.1869   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.2119   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3990   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    1.1076   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -0.2977   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  5  1  0
 32 11  1  0
 32 16  1  0
 28 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv1533004161514562D          

 36 40  0  0  0  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242432

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)

> <INCHI_KEY>
PRAUVHZJPXOEIF-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.724275076336895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.9173658490000003

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.530807290751863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644743565244088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.789446682069287

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
138.4267

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242718
     RDKit          3D
Madecassic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.9031    2.8673   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    1.5434   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    0.7807    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.5207    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -1.2670    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.3335   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -2.5662   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -3.0406    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -2.0415    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -1.9569    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -0.5571    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3277    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.0024   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.9485   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.5033   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    0.7666    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    0.9169   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    2.0186   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    1.4241    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.4675    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.7786    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    0.4585    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319    1.1179    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.3065   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.7793   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.0910   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -0.1590   -1.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.3705   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.3871    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.1590    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441   -1.5229    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.6344    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.2831   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.4823   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.6139   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.1386   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    3.7212   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    3.0375   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.9003   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.6992    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    1.4352    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.7154    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.4222    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.2006    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -3.3014    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -3.1374    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.7440    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.6872    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -2.2775    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.0111    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.2450    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.3823    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.4215   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.5361   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    2.5642   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    1.2367    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    1.7354   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    2.8098   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.6075   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    2.4896    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.9301    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.3492    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    2.8106    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -0.2708    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797    1.1531    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.1686    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -2.3955   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291   -1.8231   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346    1.1501   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.5906   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -0.1558   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.8050   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -2.4090    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.9934    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.5733    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -1.3473    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.6146   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.6104   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -2.2249   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.1869   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.2119   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3990   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    1.1076   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -0.2977   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  5  1  0
 32 11  1  0
 32 16  1  0
 28 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   29                                             
CONECT    9    8                                                            
CONECT   10    8   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21   14   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    8   13   30                                             
CONECT   30   29                                                            
CONECT   31   10    5   32                                                  
CONECT   32   31    2   33                                                  
CONECT   33   32                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0242432
HETATM    1  C1  UNL     1      -6.106  -1.407  -0.914  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.520  -0.002  -0.867  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.893   0.604   0.442  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.910   0.490   1.533  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.461   0.687   1.164  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.318   2.113   0.763  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.522   2.860   1.388  1.00  0.00           O  
HETATM    8  O2  UNL     1      -4.013   2.706  -0.278  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.629   0.384   2.353  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.247  -0.110   2.182  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.937  -0.799   0.884  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.472  -2.227   0.967  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.726  -0.146  -0.218  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.213   0.467  -1.246  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.283   0.610  -1.471  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.856   0.548  -0.065  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.261   1.019   0.069  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.263   2.226   1.044  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.576   1.697  -1.275  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.062   2.070  -1.283  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.447   2.761  -0.165  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.733   0.743  -1.453  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.167   0.150  -2.606  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.504  -0.165  -0.292  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.567  -1.588  -0.874  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.812  -0.073   0.527  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.886  -0.480  -0.225  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.296   0.083   0.535  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.786  -1.303   0.963  1.00  0.00           C  
HETATM   30  O6  UNL     1       3.626  -1.856   1.960  1.00  0.00           O  
HETATM   31  C25 UNL     1       1.439  -1.109   1.631  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.511  -0.774   0.485  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.663  -1.918  -0.510  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.187  -0.263   0.020  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.057  -0.060  -1.164  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.765  -1.173  -2.156  1.00  0.00           C  
HETATM   37  H1  UNL     1      -5.524  -2.097  -0.249  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.215  -1.785  -1.929  1.00  0.00           H  
HETATM   39  H3  UNL     1      -7.134  -1.382  -0.463  1.00  0.00           H  
HETATM   40  H4  UNL     1      -6.058   0.544  -1.673  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.851   0.171   0.808  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.135   1.700   0.312  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.969  -0.529   2.012  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.125   1.206   2.353  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.511   3.214  -0.991  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.172  -0.342   3.020  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.609   1.319   2.993  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.547   0.748   2.266  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.962  -0.796   3.008  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.682  -2.948   1.245  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.948  -2.576   0.054  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.234  -2.278   1.775  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.813   0.922  -2.022  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.678  -0.085  -2.184  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.455   1.637  -1.853  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.198   1.297   0.454  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.062   3.171   0.555  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.155   2.200   1.695  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.396   2.052   1.750  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.387   1.064  -2.131  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.067   2.706  -1.309  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.210   2.669  -2.206  1.00  0.00           H  
HETATM   63  H27 UNL     1       5.010   3.507  -0.422  1.00  0.00           H  
HETATM   64  H28 UNL     1       5.790   0.915  -1.683  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.582   0.468  -3.424  1.00  0.00           H  
HETATM   66  H30 UNL     1       3.772  -1.787  -1.589  1.00  0.00           H  
HETATM   67  H31 UNL     1       4.757  -2.342  -0.110  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.515  -1.566  -1.495  1.00  0.00           H  
HETATM   69  H33 UNL     1       5.709  -0.590   1.488  1.00  0.00           H  
HETATM   70  H34 UNL     1       5.933   1.011   0.740  1.00  0.00           H  
HETATM   71  H35 UNL     1       7.667   0.059  -0.025  1.00  0.00           H  
HETATM   72  H36 UNL     1       3.708   0.446   1.535  1.00  0.00           H  
HETATM   73  H37 UNL     1       2.772  -2.029   0.164  1.00  0.00           H  
HETATM   74  H38 UNL     1       3.411  -2.804   2.005  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.153  -2.023   2.158  1.00  0.00           H  
HETATM   76  H40 UNL     1       1.554  -0.284   2.348  1.00  0.00           H  
HETATM   77  H41 UNL     1       1.398  -1.751  -1.288  1.00  0.00           H  
HETATM   78  H42 UNL     1       0.924  -2.874  -0.009  1.00  0.00           H  
HETATM   79  H43 UNL     1      -0.309  -2.114  -1.046  1.00  0.00           H  
HETATM   80  H44 UNL     1      -3.464  -1.280   0.435  1.00  0.00           H  
HETATM   81  H45 UNL     1      -3.794   0.873  -1.701  1.00  0.00           H  
HETATM   82  H46 UNL     1      -4.138  -2.157  -1.774  1.00  0.00           H  
HETATM   83  H47 UNL     1      -4.162  -0.940  -3.167  1.00  0.00           H  
HETATM   84  H48 UNL     1      -2.669  -1.305  -2.281  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   35   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6    9   34
CONECT    6    7    7    8
CONECT    8   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   32
CONECT   12   50   51   52
CONECT   13   14   14   34
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   32   56
CONECT   17   18   19   28
CONECT   18   57   58   59
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   28
CONECT   25   66   67   68
CONECT   26   27   69   70
CONECT   27   71
CONECT   28   29   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   77   78   79
CONECT   34   35   80
CONECT   35   36   81
CONECT   36   82   83   84
END

HMDB0242718
     RDKit          3D
Madecassic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
    4.9031    2.8673   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    1.5434   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    0.7807    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.5207    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -1.2670    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.3335   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -2.5662   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -3.0406    0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -2.0415    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -1.9569    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -0.5571    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3277    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.0024   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.9485   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.5033   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    0.7666    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    0.9169   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    2.0186   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    1.4241    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.4675    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.7786    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    0.4585    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319    1.1179    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794   -0.3065   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -1.7793   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.0910   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -0.1590   -1.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.3705   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.3871    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.1590    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441   -1.5229    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.6344    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.2831   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.4823   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.6139   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.1386   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    3.7212   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    3.0375   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.9003   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.6992    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    1.4352    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.7154    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.4222    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.2006    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -3.3014    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -3.1374    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -1.7440    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.6872    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -2.2775    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.0111    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.2450    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.3823    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.4215   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.5361   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    2.5642   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    1.2367    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    1.7354   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    2.8098   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.6075   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    2.4896    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.9301    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.3492    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    2.8106    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -0.2708    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797    1.1531    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.1686    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -2.3955   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291   -1.8231   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346    1.1501   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.5906   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -0.1558   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.8050   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -2.4090    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.9934    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.5733    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -1.3473    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.6146   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.6104   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -2.2249   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.1869   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.2119   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3990   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    1.1076   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -0.2977   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  5  1  0
 32 11  1  0
 32 16  1  0
 28 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2R,4As,6as,6BR,8R,9R,10R,11R,12ar,12BR,14BS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.708

Monoisotopic Molecular Weight

504.345089266

IUPAC Name

8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)

InChI Key

PRAUVHZJPXOEIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0036670)

Food

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.52	ALOGPS
logP	2.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.43 m³·mol⁻¹	ChemAxon
Polarizability	57.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	251.949	30932474
DeepCCS	[M+Na]+	227.433	30932474
AllCCS	[M+H]+	219.1	32859911
AllCCS	[M+H-H2O]+	217.7	32859911
AllCCS	[M+NH4]+	220.5	32859911
AllCCS	[M+Na]+	220.9	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.95 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5735 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.01 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4329.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	3943.7	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4458.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4340.7	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	3936.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4363.6	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4314.6	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4021.5	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4393.2	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4339.1	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3936.4	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4464.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4238.1	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	3925.5	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4394.6	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4254.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	3957.5	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4390.4	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4275.4	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3945.1	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4395.4	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4388.7	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	3969.3	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4362.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4365.3	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4037.9	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4386.9	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4318.0	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3959.7	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4446.3	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4261.1	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	3966.3	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4303.3	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4359.9	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4032.0	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4299.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4341.9	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3965.8	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4364.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4266.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4017.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4330.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4382.9	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4027.4	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4393.3	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4197.9	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	3974.0	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4277.5	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4187.3	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4018.4	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4307.9	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4171.8	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4025.9	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4304.5	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4123.9	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3952.4	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4359.2	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4364.6	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4040.2	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4269.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4285.7	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3973.5	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4323.7	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4283.0	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4028.5	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4354.6	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4169.3	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4034.9	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4215.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4141.4	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3970.4	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4279.4	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4282.1	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4036.3	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4270.8	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4112.3	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4040.5	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C1C	4145.4	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4073.4	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	3978.0	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C1C	4208.5	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4063.8	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4022.9	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4240.5	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4223.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4040.2	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4188.9	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4055.0	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4036.1	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,4TMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4145.6	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,5TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4029.3	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,5TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4049.1	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,5TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C1C	4052.2	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4551.1	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4260.7	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4594.4	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4565.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4233.7	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4506.9	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4548.7	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4309.8	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4540.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4560.4	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4254.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4601.3	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4489.0	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4239.2	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,1TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4531.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4711.6	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4523.2	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C1C	4603.2	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4720.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4511.1	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4608.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4827.4	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4525.0	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4581.7	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4812.9	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4593.9	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4609.8	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4747.5	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4535.3	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4655.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4724.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4513.8	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #5	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4524.7	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4808.4	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4567.4	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4529.8	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4776.8	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4518.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #7	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4583.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4743.6	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4568.0	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4555.8	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4820.0	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4582.1	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,2TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4616.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4873.8	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4721.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C1C	4519.4	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4855.6	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4771.7	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #10	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4554.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4853.5	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4782.9	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4552.1	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4776.1	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4711.7	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4592.8	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	5016.2	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4795.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #4	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4519.3	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4931.1	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4732.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4560.4	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4931.5	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4798.6	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #6	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4595.9	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4859.0	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4775.7	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #7	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C1C	4463.3	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4807.3	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4713.8	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #8	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4517.0	Standard polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4940.7	Semi standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4789.5	Standard non polar	33892256
(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid,3TBDMS,isomer #9	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C1C	4516.1	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019814

KNApSAcK ID

Not Available

Chemspider ID

227128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

258809

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (HMDB0242432)

MOL for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D MOL for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D SDF for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D-SDF for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

PDB for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D PDB for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

SMILES for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

INCHI for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

Structure for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D Structure for HMDB0242432 ((1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized