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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:07 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036670

Secondary Accession Numbers

HMDB36670

Metabolite Identification

Common Name

6beta-Hydroxyasiatic acid

Description

6beta-Hydroxyasiatic acid, also known as 6b-hydroxyasiatate, 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 6beta-Hydroxyasiatic acid.

Structure

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


  Mrv0541 01101308532D          

 37 41  0  0  0  0            999 V2000
   -4.2134   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9279   -2.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2134   -2.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4989   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7845   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3555   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0734    1.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411    0.7956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.0331    0.0000 C   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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  6  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  4 27  1  1  0  0  0
  6 28  1  1  0  0  0
  8 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
 15 32  1  1  0  0  0
 18 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  1  0  0  0
 19 37  1  6  0  0  0
M  END

HMDB0036670
     RDKit          3D
6beta-Hydroxyasiatic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.2242   -2.2430    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.4155    0.8567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0978    0.0029    1.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6382    0.1522    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.2007    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.1102    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    0.8512    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.8178    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1651    2.1403   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.5992    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3623    1.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1331    0.0294    2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -0.8665    0.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3377   -1.2432    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.6273   -0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2998    0.3144   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -2.0106   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -2.9580   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.3654   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.5811   -1.7726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7764    0.0332   -2.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.4803   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    0.7368   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5360    1.9179   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.7263   -0.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7670   -0.1275   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.0869   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.9183   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.0684    0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3742    2.0657    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    1.9026    2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    3.1339    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    0.6020   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -0.5769    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -1.7117    0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9465   -2.3255   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -1.5289    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -3.0087    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.6905    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9451    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.1601    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -0.6067    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.3322    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.1230    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.8829    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    2.4653    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    2.3276   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.9102    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.2799    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.4758    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    1.2010    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.8502    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.6816    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198   -2.1374    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.8357   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.1820   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.0926   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -2.2650   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -1.9696   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -3.8540   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.2487    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.6834   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.4380   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.3486   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.5216   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.7730   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    2.8848   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.9498   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.1422   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.2455   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.2459   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    2.8495   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    2.5126    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    1.6176   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.9865   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    3.4073    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    1.4670   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    0.3253   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808   -0.3548    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -0.8223    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8216   -1.5771   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -3.1311   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356   -2.8434   -1.0603 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 29  3  1  0
 25  4  1  0
 23  7  1  0
 19  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  6
  3 41  1  1
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  6
 12 52  1  0
 13 53  1  1
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
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 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  1
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv0541 01101308532D          

 37 41  0  0  0  0            999 V2000
   -4.2134   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9279   -2.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2134   -2.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4989   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7845   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6411   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0734    1.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411    0.7956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.0331    0.0000 C   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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  6  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  4 27  1  1  0  0  0
  6 28  1  1  0  0  0
  8 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
 15 32  1  1  0  0  0
 18 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  1  0  0  0
 19 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0036670

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)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)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
PRAUVHZJPXOEIF-VGKQSNDQSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.49864164365215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,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

> <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>
118.22

> <JCHEM_REFRACTIVITY>
138.42669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-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

$$$$

HMDB0036670
     RDKit          3D
6beta-Hydroxyasiatic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.2242   -2.2430    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.4155    0.8567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0978    0.0029    1.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6382    0.1522    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.2007    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.1102    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    0.8512    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.8178    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1651    2.1403   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.5992    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3623    1.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1331    0.0294    2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -0.8665    0.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3377   -1.2432    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.6273   -0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2998    0.3144   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -2.0106   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -2.9580   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.3654   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.5811   -1.7726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7764    0.0332   -2.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.4803   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    0.7368   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5360    1.9179   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.7263   -0.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7670   -0.1275   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.0869   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.9183   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.0684    0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3742    2.0657    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    1.9026    2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    3.1339    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    0.6020   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -0.5769    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -1.7117    0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9465   -2.3255   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -1.5289    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -3.0087    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.6905    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9451    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.1601    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -0.6067    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.3322    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.1230    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.8829    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    2.4653    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    2.3276   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.9102    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.2799    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.4758    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    1.2010    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.8502    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.6816    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198   -2.1374    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.8357   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.1820   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.0926   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -2.2650   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -1.9696   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -3.8540   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.2487    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.6834   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.4380   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.3486   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.5216   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.7730   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    2.8848   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.9498   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.1422   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.2455   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.2459   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    2.8495   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    2.5126    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    1.6176   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.9865   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    3.4073    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    1.4670   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    0.3253   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808   -0.3548    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -0.8223    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -2.5414    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -1.5771   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -3.1311   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356   -2.8434   -1.0603 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 29  3  1  0
 25  4  1  0
 23  7  1  0
 19  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  6
  3 41  1  1
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  6
 12 52  1  0
 13 53  1  1
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  1
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -7.865  -2.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.199  -3.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.199  -4.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.865  -5.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.531  -4.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.531  -3.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.198  -2.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.198  -5.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.864  -4.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.864  -3.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.864  -0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.198  -0.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.530  -2.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.530  -0.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.197  -0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.197  -3.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.137  -2.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.137  -0.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.137   2.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.197   1.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.471  -0.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.471   1.485   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.532  -2.365   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.532  -5.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.865  -6.985   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.199  -7.755   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.199  -6.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.531  -1.595   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.198  -6.985   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.864  -1.595   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.530  -3.905   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -1.197  -1.595   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       1.471  -1.595   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.804  -0.825   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.471  -3.135   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.530   2.255   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.137   3.795   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   25   27                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   28                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7   30                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   31                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   32                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   33                                             
CONECT   19   20   22   37                                                  
CONECT   20   15   19   36                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    4   26                                                       
CONECT   26   25                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   20                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0036670
HETATM    1  C1  UNL     1      -3.224  -2.243   2.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.494  -1.416   0.857  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.098   0.003   1.030  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.638   0.152   0.755  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.788  -0.201   1.655  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.707  -0.110   1.533  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.137   0.851   0.484  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.620   0.818   0.302  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.165   2.140  -0.095  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.264   0.599   1.685  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.744   0.362   1.600  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.133   0.029   2.922  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.012  -0.866   0.782  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.338  -1.243   0.773  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.477  -0.627  -0.628  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.300   0.314  -1.392  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.615  -2.011  -1.294  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.868  -2.958  -0.601  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.024  -0.365  -0.510  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.239  -0.581  -1.773  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.776   0.033  -2.892  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.779  -0.480  -1.570  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.310   0.737  -0.757  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.536   1.918  -1.715  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.152   0.726  -0.544  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.767  -0.127  -1.622  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.814   2.087  -0.455  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.323   1.918  -0.613  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.952   1.068   0.454  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.374   2.066   1.523  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.988   1.903   2.699  1.00  0.00           O  
HETATM   32  O6  UNL     1      -5.169   3.134   1.208  1.00  0.00           O  
HETATM   33  C27 UNL     1      -5.287   0.602  -0.075  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.831  -0.577   0.637  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.881  -1.712   0.434  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.946  -2.325  -0.951  1.00  0.00           C  
HETATM   37  H1  UNL     1      -3.342  -1.529   2.974  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.012  -3.009   2.277  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.213  -2.690   2.107  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.826  -1.945   0.108  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.197   0.160   2.156  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.162  -0.607   2.606  1.00  0.00           H  
HETATM   43  H7  UNL     1       1.005   0.332   2.534  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.051  -1.123   1.511  1.00  0.00           H  
HETATM   45  H9  UNL     1       0.910   1.883   0.899  1.00  0.00           H  
HETATM   46  H10 UNL     1       4.088   2.465   0.429  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.335   2.328  -1.145  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.407   2.910   0.248  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.855  -0.280   2.204  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.097   1.476   2.333  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.365   1.201   1.322  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.013   0.850   3.449  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.362  -1.682   1.206  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.420  -2.137   1.204  1.00  0.00           H  
HETATM   55  H19 UNL     1       4.857   0.836  -2.225  1.00  0.00           H  
HETATM   56  H20 UNL     1       6.232  -0.182  -1.798  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.710   1.093  -0.685  1.00  0.00           H  
HETATM   58  H22 UNL     1       5.703  -2.265  -1.175  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.408  -1.970  -2.361  1.00  0.00           H  
HETATM   60  H24 UNL     1       4.237  -3.854  -0.783  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.694  -1.249   0.136  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.413  -1.683  -2.027  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.590  -0.438  -3.729  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.516  -1.349  -0.889  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.300  -0.522  -2.547  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.394   1.773  -2.392  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.523   2.885  -1.211  1.00  0.00           H  
HETATM   68  H32 UNL     1      -0.303   1.950  -2.478  1.00  0.00           H  
HETATM   69  H33 UNL     1      -1.341  -1.142  -1.550  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.569   0.246  -2.645  1.00  0.00           H  
HETATM   71  H35 UNL     1      -2.845  -0.246  -1.555  1.00  0.00           H  
HETATM   72  H36 UNL     1      -1.482   2.849  -1.135  1.00  0.00           H  
HETATM   73  H37 UNL     1      -1.674   2.513   0.565  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.606   1.618  -1.654  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.704   2.987  -0.576  1.00  0.00           H  
HETATM   76  H40 UNL     1      -5.492   3.407   0.311  1.00  0.00           H  
HETATM   77  H41 UNL     1      -5.987   1.467  -0.113  1.00  0.00           H  
HETATM   78  H42 UNL     1      -5.122   0.325  -1.151  1.00  0.00           H  
HETATM   79  H43 UNL     1      -5.881  -0.355   1.715  1.00  0.00           H  
HETATM   80  H44 UNL     1      -6.819  -0.822   0.202  1.00  0.00           H  
HETATM   81  H45 UNL     1      -5.284  -2.541   1.104  1.00  0.00           H  
HETATM   82  H46 UNL     1      -4.822  -1.577  -1.725  1.00  0.00           H  
HETATM   83  H47 UNL     1      -4.184  -3.131  -0.969  1.00  0.00           H  
HETATM   84  H48 UNL     1      -5.936  -2.843  -1.060  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   35   40
CONECT    3    4   29   41
CONECT    4    5    5   25
CONECT    5    6   42
CONECT    6    7   43   44
CONECT    7    8   23   45
CONECT    8    9   10   19
CONECT    9   46   47   48
CONECT   10   11   49   50
CONECT   11   12   13   51
CONECT   12   52
CONECT   13   14   15   53
CONECT   14   54
CONECT   15   16   17   19
CONECT   16   55   56   57
CONECT   17   18   58   59
CONECT   18   60
CONECT   19   20   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64   65
CONECT   23   24   25
CONECT   24   66   67   68
CONECT   25   26   27
CONECT   26   69   70   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30   33
CONECT   30   31   31   32
CONECT   32   76
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36   81
CONECT   36   82   83   84
END

HMDB0036670
     RDKit          3D
6beta-Hydroxyasiatic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.2242   -2.2430    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.4155    0.8567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0978    0.0029    1.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6382    0.1522    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.2007    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.1102    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    0.8512    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.8178    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1651    2.1403   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.5992    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3623    1.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1331    0.0294    2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -0.8665    0.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3377   -1.2432    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.6273   -0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2998    0.3144   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -2.0106   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -2.9580   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.3654   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.5811   -1.7726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7764    0.0332   -2.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.4803   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    0.7368   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5360    1.9179   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.7263   -0.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7670   -0.1275   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.0869   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.9183   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.0684    0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3742    2.0657    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    1.9026    2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    3.1339    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874    0.6020   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -0.5769    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -1.7117    0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9465   -2.3255   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -1.5289    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -3.0087    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.6905    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9451    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.1601    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -0.6067    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.3322    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.1230    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.8829    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    2.4653    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    2.3276   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.9102    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.2799    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.4758    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    1.2010    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.8502    3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.6816    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198   -2.1374    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.8357   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.1820   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.0926   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -2.2650   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -1.9696   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -3.8540   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.2487    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.6834   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.4380   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.3486   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.5216   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.7730   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    2.8848   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.9498   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.1422   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.2455   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.2459   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    2.8495   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    2.5126    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    1.6176   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.9865   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921    3.4073    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    1.4670   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    0.3253   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808   -0.3548    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -0.8223    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -2.5414    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8216   -1.5771   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -3.1311   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356   -2.8434   -1.0603 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 29  3  1  0
 25  4  1  0
 23  7  1  0
 19  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  6
  3 41  1  1
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  6
 12 52  1  0
 13 53  1  1
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  1
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6b-Hydroxyasiatate	Generator
6b-Hydroxyasiatic acid	Generator
6beta-Hydroxyasiatate	Generator
6Β-hydroxyasiatate	Generator
6Β-hydroxyasiatic acid	Generator
2,3,6,23-Tetrahydroxyurs-12-en-28-Oic acid	HMDB
Brahmic acid	HMDB
Madecassic acid	HMDB

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,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

Traditional Name

(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-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

18449-41-7

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)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)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036670)

Source

Exogenous

Exogenous (HMDB: HMDB0036670)

Food

Food (HMDB: HMDB0036670)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Endogenous (HMDB: HMDB0036670)

Plant

Plant (HMDB: HMDB0036670)

Animal

Animal (HMDB: HMDB0036670)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036670)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036670)

Lipid metabolism pathway (HMDB: HMDB0036670)

Cellular process

Cell signaling (HMDB: HMDB0036670)

Biochemical process

Lipid transport (HMDB: HMDB0036670)

Role

Biological role

Energy source (HMDB: HMDB0036670)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036670)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	293 °C	Not Available
Boiling Point	641.65 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.97 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.321 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
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	57.5 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]-	258.487	30932474
DeepCCS	[M+Na]+	232.327	30932474
AllCCS	[M+H]+	219.1	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	220.4	32859911
AllCCS	[M+Na]+	220.8	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. 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
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3004.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	659.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	717.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1138.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	590.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1703.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	495.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	210.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	202.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6beta-Hydroxyasiatic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O	3439.7	Standard polar	33892256
6beta-Hydroxyasiatic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O	3980.2	Standard non polar	33892256
6beta-Hydroxyasiatic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O	4417.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6beta-Hydroxyasiatic acid,1TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4141.4	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4146.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4159.4	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4142.6	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	4107.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4083.1	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #10	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	4019.7	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4086.8	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4055.6	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	4017.7	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4083.8	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #6	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4050.3	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #7	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	4020.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #8	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4072.9	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TMS,isomer #9	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	4033.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4055.9	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #10	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3952.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4023.7	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3982.7	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4029.8	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3973.8	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #6	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3952.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #7	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4025.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #8	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3973.5	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TMS,isomer #9	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3955.1	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4031.1	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3958.8	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3949.5	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3944.8	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,4TMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3941.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,5TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@](C)(CO[Si](C)(C)C)C5[C@H](O[Si](C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3953.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4360.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4359.6	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4376.5	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4357.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,1TBDMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4340.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4486.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #10	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4445.6	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4504.4	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4462.5	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4450.3	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4488.7	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #6	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4467.4	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #7	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4458.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #8	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4481.7	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,2TBDMS,isomer #9	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4460.7	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4643.6	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #10	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4576.9	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4607.1	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4586.5	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #4	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4625.5	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #5	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4588.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #6	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4569.0	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #7	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4616.6	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #8	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4591.2	Semi standard non polar	33892256
6beta-Hydroxyasiatic acid,3TBDMS,isomer #9	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4578.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxyasiatic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1001900000-58d89a31533409a2c9d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-Hydroxyasiatic acid GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1012009000-543a30d2a4e97333557c	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Positive-QTOF	splash10-05n0-0000910000-fda6c51c6f56ac37e55c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Positive-QTOF	splash10-014r-0000900000-bd3be9a0ef9b397bcbe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Positive-QTOF	splash10-00kf-3211900000-2d60b413d0ced05e3ec4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Negative-QTOF	splash10-0udi-0000960000-ef5e0e8f3cb3e948deaa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Negative-QTOF	splash10-0pdu-0000910000-b50e34877a2b043e9807	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Negative-QTOF	splash10-0a6r-2000900000-77a51c7f53470e86b691	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Positive-QTOF	splash10-0a4i-0000790000-ce39baaa5295d1b120dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Positive-QTOF	splash10-0aor-1100920000-c01a60e23ce72f5d98fc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Positive-QTOF	splash10-00di-2923000000-d4e3da75695a4f6bd34a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 10V, Negative-QTOF	splash10-0udi-0000090000-34c89fbdc51389a93028	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 20V, Negative-QTOF	splash10-0udi-0000960000-821a399c48ae4dfef859	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-Hydroxyasiatic acid 40V, Negative-QTOF	splash10-0a4i-0000910000-df6a8f64cd8eba621ccc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB015600

KNApSAcK ID

C00051418

Chemspider ID

5142893

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

rw1667201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6beta-Hydroxyasiatic acid (HMDB0036670)

MOL for HMDB0036670 (6beta-Hydroxyasiatic acid)

3D MOL for HMDB0036670 (6beta-Hydroxyasiatic acid)

3D SDF for HMDB0036670 (6beta-Hydroxyasiatic acid)

3D-SDF for HMDB0036670 (6beta-Hydroxyasiatic acid)

PDB for HMDB0036670 (6beta-Hydroxyasiatic acid)

3D PDB for HMDB0036670 (6beta-Hydroxyasiatic acid)

SMILES for HMDB0036670 (6beta-Hydroxyasiatic acid)

INCHI for HMDB0036670 (6beta-Hydroxyasiatic acid)

Structure for HMDB0036670 (6beta-Hydroxyasiatic acid)

3D Structure for HMDB0036670 (6beta-Hydroxyasiatic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra