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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:40 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030897

Secondary Accession Numbers

HMDB30897

Metabolite Identification

Common Name

Lucidenolactone

Description

Lucidenolactone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Lucidenolactone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241210132D          

 33 37  0  0  0  0            999 V2000
   -2.8515   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -1.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END

HMDB0030897
     RDKit          3D
Lucidenolactone
 69 73  0  0  0  0  0  0  0  0999 V2000
   -3.2112    2.3839   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.1180   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.1070    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.6972    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -0.5288    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.0068    3.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.1040    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -2.5997    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -0.7324    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.7035   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -0.4415   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -0.8016   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.2734   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.5336   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.7403   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.9238   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.3682    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.7826   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   -0.8366   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.3940   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    0.7626   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.0693    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.7264    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.1417   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.0135    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.6471    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3685    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -1.4559    2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.5761   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.0898   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    1.0669    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    0.7024    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    1.5309    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    2.2962   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    3.0905   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    2.9009    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -0.6932    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.5159    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.9434    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.9419    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -3.1822    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.8365    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    1.2492   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.2970   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -2.2300   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -2.4434   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -1.3783   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -2.9735   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.3628    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.8952    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    0.1280   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.7131   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.7306   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.8356   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.0258    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.0220    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    2.6069    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    3.1247   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.3580   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.9379   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -0.5936    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.4520    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    1.0701    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    0.1744    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.6269    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.5357   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    0.8711   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463    2.1218   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    0.4141   -1.2460 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 14  3  1  0
 25 16  1  0
 14  7  1  0
 27  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
M  END


  Mrv0541 02241210132D          

 33 37  0  0  0  0            999 V2000
   -2.8515   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -1.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030897

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC(=O)O1)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-17,28H,7-13H2,1-6H3

> <INCHI_KEY>
NEYFZTSOEPMHGQ-UHFFFAOYSA-N

> <FORMULA>
C27H36O6

> <MOLECULAR_WEIGHT>
456.5711

> <EXACT_MASS>
456.251188884

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.642494503896934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-2,6,6,11,15-pentamethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.963267626666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.4436146727931

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513502527595072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0113449941646255

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
121.87899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-2,6,6,11,15-pentamethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030897
     RDKit          3D
Lucidenolactone
 69 73  0  0  0  0  0  0  0  0999 V2000
   -3.2112    2.3839   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.1180   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.1070    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.6972    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -0.5288    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.0068    3.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.1040    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -2.5997    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -0.7324    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.7035   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -0.4415   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -0.8016   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.2734   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.5336   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.7403   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.9238   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.3682    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.7826   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   -0.8366   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.3940   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    0.7626   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.0693    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.7264    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.1417   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.0135    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.6471    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3685    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -1.4559    2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.5761   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.0898   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    1.0669    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    0.7024    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    1.5309    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    2.2962   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    3.0905   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    2.9009    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -0.6932    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.5159    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.9434    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.9419    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -3.1822    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.8365    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    1.2492   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.2970   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -2.2300   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -2.4434   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -1.3783   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -2.9735   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.3628    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.8952    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    0.1280   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.7131   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.7306   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.8356   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.0258    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.0220    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    2.6069    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    3.1247   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.3580   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.9379   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -0.5936    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.4520    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    1.0701    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    0.1744    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.6269    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.5357   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    0.8711   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463    2.1218   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    0.4141   -1.2460 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 14  3  1  0
 25 16  1  0
 14  7  1  0
 27  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.323  -1.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.323  -2.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.990  -3.684   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.657  -2.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.657  -1.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.990  -0.601   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.321  -3.684   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.011  -2.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.011  -1.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.321  -0.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.339  -0.601   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.339   0.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.011   1.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.321   0.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.799  -1.072   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.686   0.171   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.799   1.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.799   2.943   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.286   2.541   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.120   3.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.144   5.024   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.799   4.463   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.664   3.918   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.664  -3.684   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.762  -5.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.218  -5.024   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.657   1.715   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.280  -2.536   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.339  -2.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.309   3.344   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.657   0.176   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.352  -3.684   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.339   2.479   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17   33                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   27                                                  
CONECT   15   11   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   22   30                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   18   21                                                       
CONECT   23   20                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   11                                                            
CONECT   30   18                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
CONECT   33   12                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0030897
HETATM    1  C1  UNL     1      -3.211   2.384  -0.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.815   1.118  -0.068  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.969   0.107   0.534  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.279   0.697   1.784  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.573  -0.529   2.242  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.437  -1.007   3.333  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.014  -1.104   0.964  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.138  -2.600   1.107  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.394  -0.732   0.941  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.031  -0.703  -0.225  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.220  -0.441  -1.400  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.617  -0.802  -2.503  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.078   0.273  -1.140  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.861  -0.534  -0.151  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.388  -1.740  -0.934  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.492  -0.924  -0.299  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.747  -2.368   0.106  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.011  -0.783  -1.695  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.539  -0.837  -1.626  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.965   0.394  -0.868  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.111   0.763  -1.043  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.996   1.069   0.022  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.809   1.726   1.147  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.220   2.142  -0.655  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.145   0.014   0.679  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.185   0.647   1.662  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.186  -0.368   2.175  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.760  -1.456   2.783  1.00  0.00           O  
HETATM   29  C25 UNL     1      -4.692   0.576  -1.178  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.088   1.090  -0.886  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.037   1.067   0.621  1.00  0.00           C  
HETATM   32  O5  UNL     1      -6.952   0.702   1.385  1.00  0.00           O  
HETATM   33  O6  UNL     1      -4.775   1.531   0.925  1.00  0.00           O  
HETATM   34  H1  UNL     1      -2.790   2.296  -1.612  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.078   3.091  -0.717  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.548   2.901   0.122  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.607  -0.693   0.970  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.611   1.516   1.512  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.045   0.943   2.519  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.202  -2.942   1.143  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.512  -3.182   0.424  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.747  -2.837   2.141  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.821   1.249  -0.730  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.566   0.297  -2.122  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.234  -2.230  -0.462  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.544  -2.443  -1.158  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.695  -1.378  -1.955  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.191  -2.973  -0.714  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.541  -2.363   0.902  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.860  -2.895   0.453  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.739   0.128  -2.218  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.729  -1.713  -2.246  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.835  -1.731  -1.078  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.981  -0.836  -2.632  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.900   1.026   2.018  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.817   2.022   0.790  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.241   2.607   1.506  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.278   3.125  -0.101  1.00  0.00           H  
HETATM   59  H26 UNL     1       3.714   2.358  -1.639  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.139   1.938  -0.761  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.857  -0.594   1.315  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.575   1.452   1.171  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.792   1.070   2.487  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.530   0.174   2.894  1.00  0.00           H  
HETATM   65  H32 UNL     1       1.428  -1.627   3.697  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.775  -0.536  -1.148  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.381   0.871  -2.176  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.246   2.122  -1.233  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.865   0.414  -1.246  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   29   33
CONECT    3    4   14   37
CONECT    4    5   38   39
CONECT    5    6    6    7
CONECT    7    8    9   14
CONECT    8   40   41   42
CONECT    9   10   10   27
CONECT   10   11   16
CONECT   11   12   12   13
CONECT   13   14   43   44
CONECT   14   15
CONECT   15   45   46   47
CONECT   16   17   18   25
CONECT   17   48   49   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   21   22
CONECT   22   23   24   25
CONECT   23   55   56   57
CONECT   24   58   59   60
CONECT   25   26   61
CONECT   26   27   62   63
CONECT   27   28   64
CONECT   28   65
CONECT   29   30   66   67
CONECT   30   31   68   69
CONECT   31   32   32   33
END

HMDB0030897
     RDKit          3D
Lucidenolactone
 69 73  0  0  0  0  0  0  0  0999 V2000
   -3.2112    2.3839   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.1180   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.1070    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.6972    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -0.5288    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.0068    3.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -1.1040    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -2.5997    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -0.7324    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.7035   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -0.4415   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -0.8016   -2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.2734   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.5336   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.7403   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.9238   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.3682    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.7826   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   -0.8366   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.3940   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    0.7626   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.0693    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.7264    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.1417   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.0135    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.6471    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.3685    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -1.4559    2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.5761   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.0898   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    1.0669    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    0.7024    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    1.5309    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    2.2962   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    3.0905   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    2.9009    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -0.6932    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.5159    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.9434    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.9419    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -3.1822    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -2.8365    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    1.2492   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.2970   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -2.2300   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -2.4434   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -1.3783   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -2.9735   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.3628    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.8952    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    0.1280   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.7131   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.7306   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.8356   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.0258    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.0220    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    2.6069    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    3.1247   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.3580   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.9379   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -0.5936    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.4520    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    1.0701    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    0.1744    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.6269    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.5357   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    0.8711   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463    2.1218   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652    0.4141   -1.2460 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 14  3  1  0
 25 16  1  0
 14  7  1  0
 27  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₆

Average Molecular Weight

456.5711

Monoisotopic Molecular Weight

456.251188884

IUPAC Name

9-hydroxy-2,6,6,11,15-pentamethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

Traditional Name

9-hydroxy-2,6,6,11,15-pentamethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

CAS Registry Number

Not Available

SMILES

CC1(CCC(=O)O1)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C27H36O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-17,28H,7-13H2,1-6H3

InChI Key

NEYFZTSOEPMHGQ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030897)
Cell membrane (HMDB: HMDB0030897)

Cellular substructure

Extracellular (HMDB: HMDB0030897)
Membrane (HMDB: HMDB0030897)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030897)

Source

Endogenous

Endogenous (HMDB: HMDB0030897)

Plant

Plant (HMDB: HMDB0030897)

Animal

Animal (HMDB: HMDB0030897)

Exogenous

Food

Food (HMDB: HMDB0030897)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030897)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030897)

Cellular process

Cell signaling (HMDB: HMDB0030897)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030897)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030897)

Nutrient

Nutrient (HMDB: HMDB0030897)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030897)

Emulsifier (HMDB: HMDB0030897)

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
Water Solubility	0.014 g/L	ALOGPS
logP	3.3	ALOGPS
logP	2.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	121.88 m³·mol⁻¹	ChemAxon
Polarizability	48.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	207.777	31661259
DarkChem	[M-H]-	199.418	31661259
DeepCCS	[M-2H]-	242.275	30932474
DeepCCS	[M+Na]+	217.7	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	215.4	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenolactone	CC1(CCC(=O)O1)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3683.6	Standard polar	33892256
Lucidenolactone	CC1(CCC(=O)O1)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3262.3	Standard non polar	33892256
Lucidenolactone	CC1(CCC(=O)O1)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3961.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenolactone,1TMS,isomer #1	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3627.4	Semi standard non polar	33892256
Lucidenolactone,1TMS,isomer #2	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3608.9	Semi standard non polar	33892256
Lucidenolactone,1TMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3614.4	Semi standard non polar	33892256
Lucidenolactone,1TMS,isomer #4	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3609.4	Semi standard non polar	33892256
Lucidenolactone,2TMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3545.9	Semi standard non polar	33892256
Lucidenolactone,2TMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3241.4	Standard non polar	33892256
Lucidenolactone,2TMS,isomer #2	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3507.7	Semi standard non polar	33892256
Lucidenolactone,2TMS,isomer #2	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3391.2	Standard non polar	33892256
Lucidenolactone,2TMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3491.1	Semi standard non polar	33892256
Lucidenolactone,2TMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3230.3	Standard non polar	33892256
Lucidenolactone,2TMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3492.4	Semi standard non polar	33892256
Lucidenolactone,2TMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3244.3	Standard non polar	33892256
Lucidenolactone,2TMS,isomer #5	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3493.5	Semi standard non polar	33892256
Lucidenolactone,2TMS,isomer #5	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3087.8	Standard non polar	33892256
Lucidenolactone,2TMS,isomer #6	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3461.6	Semi standard non polar	33892256
Lucidenolactone,2TMS,isomer #6	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3215.6	Standard non polar	33892256
Lucidenolactone,3TMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3390.0	Semi standard non polar	33892256
Lucidenolactone,3TMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3252.9	Standard non polar	33892256
Lucidenolactone,3TMS,isomer #2	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3374.0	Semi standard non polar	33892256
Lucidenolactone,3TMS,isomer #2	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3122.2	Standard non polar	33892256
Lucidenolactone,3TMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3349.8	Semi standard non polar	33892256
Lucidenolactone,3TMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3223.7	Standard non polar	33892256
Lucidenolactone,3TMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3331.4	Semi standard non polar	33892256
Lucidenolactone,3TMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3146.6	Standard non polar	33892256
Lucidenolactone,4TMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3246.6	Semi standard non polar	33892256
Lucidenolactone,4TMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)CCC(=O)O1	3155.1	Standard non polar	33892256
Lucidenolactone,1TBDMS,isomer #1	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3871.4	Semi standard non polar	33892256
Lucidenolactone,1TBDMS,isomer #2	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3862.6	Semi standard non polar	33892256
Lucidenolactone,1TBDMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3842.6	Semi standard non polar	33892256
Lucidenolactone,1TBDMS,isomer #4	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3856.1	Semi standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	4030.5	Semi standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3672.2	Standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #2	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3962.0	Semi standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #2	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3824.6	Standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3997.0	Semi standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3667.2	Standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3918.8	Semi standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O)CCC(=O)O1	3630.4	Standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #5	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3982.7	Semi standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #5	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3456.2	Standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #6	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3887.2	Semi standard non polar	33892256
Lucidenolactone,2TBDMS,isomer #6	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3602.7	Standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	4017.6	Semi standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #1	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3799.3	Standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #2	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	4069.5	Semi standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #2	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(=O)CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3630.0	Standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3993.8	Semi standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #3	CC1(C2CC(=O)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)CCC(=O)O1	3769.4	Standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3949.7	Semi standard non polar	33892256
Lucidenolactone,3TBDMS,isomer #4	CC1(C2C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=CC23C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)CCC(=O)O1	3619.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w5c-0014900000-5e847f92129655aafb7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenolactone GC-MS (1 TMS) - 70eV, Positive	splash10-0h99-2003950000-aac8fc1ca020a197b40c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Lucidenolactone 10V, Positive-QTOF	splash10-052r-0002900000-c223729fabefda72f60a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 20V, Positive-QTOF	splash10-009i-0215900000-fae41dd4c0bebcdeb82d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 40V, Positive-QTOF	splash10-00yi-4209600000-3fff3eb1bf47171969bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 10V, Negative-QTOF	splash10-0a4i-0000900000-da358674c7fb75e2214b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 20V, Negative-QTOF	splash10-0bti-0000900000-5936652e8ce0170ef9eb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 40V, Negative-QTOF	splash10-052f-9324400000-b8c9d00f84e3fdd6fecb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 10V, Positive-QTOF	splash10-0a4s-6003900000-c3ceb4dc01a92ed048c5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 20V, Positive-QTOF	splash10-0a59-9002200000-c452879cdc902ec1cafa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 40V, Positive-QTOF	splash10-0gb9-6987100000-8688957cf144303131ce	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 10V, Negative-QTOF	splash10-0a4i-0000900000-73ae8d26e8b34a672c4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 20V, Negative-QTOF	splash10-0a59-0007900000-26cdb3be911319f920d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenolactone 40V, Negative-QTOF	splash10-001r-0009400000-bec699844a66346eb52d	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

FDB002861

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78384956

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

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 Lucidenolactone (HMDB0030897)

MOL for HMDB0030897 (Lucidenolactone)

3D MOL for HMDB0030897 (Lucidenolactone)

3D SDF for HMDB0030897 (Lucidenolactone)

3D-SDF for HMDB0030897 (Lucidenolactone)

PDB for HMDB0030897 (Lucidenolactone)

3D PDB for HMDB0030897 (Lucidenolactone)

SMILES for HMDB0030897 (Lucidenolactone)

INCHI for HMDB0030897 (Lucidenolactone)

Structure for HMDB0030897 (Lucidenolactone)

3D Structure for HMDB0030897 (Lucidenolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra