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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:37:21 UTC

Update Date

2021-09-26 23:18:02 UTC

HMDB ID

HMDB0260101

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Description

(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review a small amount of articles have been published on (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,4s)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122101372D          

 31 33  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  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
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END

HMDB0260101
     RDKit          3D
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-...
 75 77  0  0  0  0  0  0  0  0999 V2000
   -6.8766    1.0038    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.2477    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.7414    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    0.0553    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.3229    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5623    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.9389   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    2.9176   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    2.5045    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    1.2599   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    1.3350   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.1473   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.3278    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.3336    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.6735   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.3932   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    2.7987    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.6541   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.6559   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -1.6102   -0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098   -1.2956   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -0.6400   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737    0.6833    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -1.6341    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -0.5953   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -2.1816    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -3.0493    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -3.7910   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2067   -2.2326    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7756   -1.1986    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -1.8474    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5618    2.9923    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2563    0.6574    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.5393   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.8759    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -2.6518   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109   -1.4756    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   -1.4375   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -1.5554   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -2.5475    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4442   -2.7503    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  3 26  1  0
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 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
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 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
M  END


  Mrv1652309122101372D          

 31 33  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  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
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260101

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)CC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3

> <INCHI_KEY>
NHRGJVVEKNHIIE-UHFFFAOYSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.311478895532545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-[1-(4,6-dihydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
2.8912284636666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.866007296502023

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.281981649953106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.662036403355949

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.1584

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[1-(4,6-dihydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260101
     RDKit          3D
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-...
 75 77  0  0  0  0  0  0  0  0999 V2000
   -6.8766    1.0038    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.2477    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.7414    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    0.0553    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.3229    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5623    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.9389   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    2.9176   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    2.5045    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    1.2599   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    1.3350   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.1473   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.3278    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.3336    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.6735   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.3932   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    2.7987    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.6541   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.6559   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -1.6102   -0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098   -1.2956   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -0.6400   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737    0.6833    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -1.6341    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -0.5953   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -2.1816    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -3.0493    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -3.7910   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2067   -2.2326    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7756   -1.1986    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -1.8474    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    1.6673    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984    1.3952    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.1166    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.3207    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    1.9172   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    2.3031    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    3.9566   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    2.8727   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    2.2844    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    3.3890    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    1.0255   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    2.3279   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.6047   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.6768   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.4227    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -0.0665    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2257    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -0.3439    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.3184   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    1.5124   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    2.9923    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.0175    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    3.5811   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    0.6667    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    1.3404   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.5614   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -2.5224   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -1.5540    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -2.3492   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    0.6574    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.5393   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.8759    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -2.6518   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109   -1.4756    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   -1.4375   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -1.5554   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -2.5475    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -2.3041    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -3.6959    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -3.3589   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033   -2.8731   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612   -1.6524   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6337   -0.7201    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442   -2.7503    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.184   6.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.173   4.501   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.244   5.453   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.696   4.337   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.197  -9.773   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    2   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   24                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0260101
HETATM    1  C1  UNL     1      -6.877   1.004   1.556  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.663  -0.248   1.221  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.296  -0.741   1.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.314   0.055   0.693  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.935  -0.323   0.517  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.001   0.562   0.118  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.496   1.939  -0.127  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.459   2.918  -0.540  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.121   2.505   0.107  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.295   1.260  -0.561  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.243   1.335  -2.048  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.613   0.147  -0.042  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.040  -0.328   1.242  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.406   0.334   1.327  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.634   0.673  -0.129  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.838   1.393  -0.475  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.011   2.799   0.056  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.104   0.654  -0.082  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.352  -0.656  -0.688  1.00  0.00           C  
HETATM   20  O1  UNL     1       3.340  -1.610  -0.413  1.00  0.00           O  
HETATM   21  C20 UNL     1       5.610  -1.296  -0.197  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.909  -0.640  -0.404  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.174   0.683   0.200  1.00  0.00           C  
HETATM   24  C23 UNL     1       7.975  -1.634   0.126  1.00  0.00           C  
HETATM   25  O2  UNL     1       7.193  -0.595  -1.796  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.092  -2.182   1.371  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.126  -3.049   0.672  1.00  0.00           C  
HETATM   28  O3  UNL     1      -5.455  -3.791  -0.304  1.00  0.00           O  
HETATM   29  C26 UNL     1      -7.207  -2.233   0.002  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.776  -1.199   0.980  1.00  0.00           C  
HETATM   31  O4  UNL     1      -8.084  -1.847   2.151  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.052   1.667   1.722  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.898   1.395   1.672  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.563   1.117   0.486  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.620  -1.321   0.703  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.321   1.917  -0.899  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.915   2.303   0.854  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.692   3.957  -0.299  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.262   2.873  -1.650  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.392   2.284   1.175  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.502   3.389   0.000  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.735   1.026  -2.466  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.586   2.328  -2.421  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.993   0.605  -2.465  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.549  -0.677  -0.787  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.208  -1.423   1.247  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.528  -0.067   2.145  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.392   1.226   1.981  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.198  -0.344   1.666  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.623  -0.318  -0.668  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.868   1.512  -1.597  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.562   2.992   1.023  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.119   3.018   0.219  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.725   3.581  -0.672  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.237   0.667   1.031  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.937   1.340  -0.461  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.349  -0.561  -1.809  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.682  -2.522  -0.434  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.506  -1.554   0.916  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.719  -2.349  -0.635  1.00  0.00           H  
HETATM   61  H30 UNL     1       8.256   0.657   0.583  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.224   1.539  -0.526  1.00  0.00           H  
HETATM   63  H32 UNL     1       6.596   0.876   1.100  1.00  0.00           H  
HETATM   64  H33 UNL     1       7.601  -2.652  -0.102  1.00  0.00           H  
HETATM   65  H34 UNL     1       8.011  -1.476   1.218  1.00  0.00           H  
HETATM   66  H35 UNL     1       8.955  -1.438  -0.342  1.00  0.00           H  
HETATM   67  H36 UNL     1       7.232  -1.555  -2.078  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.078  -2.548   1.158  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.198  -2.304   2.492  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.588  -3.696   1.431  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.455  -3.359  -1.193  1.00  0.00           H  
HETATM   72  H41 UNL     1      -8.003  -2.873  -0.369  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.761  -1.652  -0.829  1.00  0.00           H  
HETATM   74  H43 UNL     1      -8.634  -0.720   0.482  1.00  0.00           H  
HETATM   75  H44 UNL     1      -8.444  -2.750   1.951  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   30
CONECT    3    4    4   26
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   12
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   12   15
CONECT   11   42   43   44
CONECT   12   13   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50
CONECT   16   17   18   51
CONECT   17   52   53   54
CONECT   18   19   55   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   59   60
CONECT   22   23   24   25
CONECT   23   61   62   63
CONECT   24   64   65   66
CONECT   25   67
CONECT   26   27   68   69
CONECT   27   28   29   70
CONECT   28   71
CONECT   29   30   72   73
CONECT   30   31   74
CONECT   31   75
END

HMDB0260101
     RDKit          3D
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-...
 75 77  0  0  0  0  0  0  0  0999 V2000
   -6.8766    1.0038    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.2477    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.7414    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    0.0553    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.3229    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.5623    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.9389   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    2.9176   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    2.5045    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    1.2599   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    1.3350   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.1473   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.3278    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.3336    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.6735   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.3932   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    2.7987    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.6541   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.6559   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -1.6102   -0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098   -1.2956   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -0.6400   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737    0.6833    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -1.6341    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -0.5953   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -2.1816    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -3.0493    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -3.7910   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2067   -2.2326    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7756   -1.1986    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -1.8474    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    1.6673    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984    1.3952    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.1166    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.3207    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    1.9172   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    2.3031    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    3.9566   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    2.8727   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    2.2844    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    3.3890    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    1.0255   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    2.3279   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.6047   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -0.6768   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.4227    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -0.0665    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2257    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -0.3439    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.3184   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    1.5124   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    2.9923    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    3.0175    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    3.5811   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    0.6667    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    1.3404   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -0.5614   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -2.5224   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -1.5540    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -2.3492   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    0.6574    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.5393   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.8759    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -2.6518   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109   -1.4756    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   -1.4375   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -1.5554   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -2.5475    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983   -2.3041    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -3.6959    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -3.3589   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033   -2.8731   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612   -1.6524   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6337   -0.7201    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442   -2.7503    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.645

Monoisotopic Molecular Weight

432.323959897

IUPAC Name

5-{2-[1-(4,6-dihydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

Traditional Name

5-{2-[1-(4,6-dihydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(CC(O)CC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

InChI Identifier

InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3

InChI Key

NHRGJVVEKNHIIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.18	ALOGPS
logP	2.89	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.16 m³·mol⁻¹	ChemAxon
Polarizability	51.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.564	32859911
AllCCS	[M+H-H2O]+	209.52	32859911
AllCCS	[M+Na]+	213.978	32859911
AllCCS	[M+NH4]+	213.441	32859911
AllCCS	[M-H]-	209.013	32859911
AllCCS	[M+Na-2H]-	211.226	32859911
AllCCS	[M+HCOO]-	213.814	32859911
DeepCCS	[M-2H]-	236.613	30932474
DeepCCS	[M+Na]+	211.842	30932474

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.	6.94 minutes	32390414
Predicted by Siyang on May 30, 2022	15.0777 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.55 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O)CC1O	3602.1	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O)CC1O	3339.8	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O)CC1O	4004.9	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O)CC1O	3667.0	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O)CC1O	3418.1	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O)CC1O	4001.6	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C)CC1O	3641.3	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C)CC1O	3349.2	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C)CC1O	3996.5	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O)CC1O[Si](C)(C)C	3665.3	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O)CC1O[Si](C)(C)C	3346.7	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O)CC1O[Si](C)(C)C	3976.8	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O)CC1O	3667.8	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O)CC1O	3466.4	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O)CC1O	3920.3	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3566.0	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3400.5	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3911.2	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3569.7	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3404.4	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3893.4	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3660.5	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3470.0	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3921.4	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #5	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3661.5	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #5	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3475.7	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #5	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3904.4	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #6	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3594.1	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #6	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3408.5	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #6	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3900.3	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3613.4	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3514.3	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O	3805.6	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3597.2	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3522.6	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3787.1	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3488.8	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3447.2	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3789.8	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3607.1	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3515.0	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3793.6	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,4TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3545.2	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,4TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3559.8	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,4TMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC(O[Si](C)(C)C)CC1O[Si](C)(C)C	3617.2	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	3844.9	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	3566.3	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	4106.5	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	3892.8	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	3643.5	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	4094.2	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O	3856.6	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O	3583.3	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O	4108.6	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O)CC1O[Si](C)(C)C(C)(C)C	3873.8	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O)CC1O[Si](C)(C)C(C)(C)C	3596.4	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O)CC1O[Si](C)(C)C(C)(C)C	4091.7	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	4159.2	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	3932.0	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O	4057.8	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	4027.9	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3872.5	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	4070.6	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	4017.6	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3887.7	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	4054.6	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	4125.3	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3934.3	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	4066.8	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #5	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	4116.0	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #5	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3953.4	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #5	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	4051.3	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #6	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4021.0	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #6	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3887.6	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #6	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4068.1	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	4360.6	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	4175.8	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3953.7	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	4337.0	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	4191.3	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O)CC1O[Si](C)(C)C(C)(C)C	3938.5	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4169.4	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4110.6	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3967.6	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4298.8	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4179.3	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,3TBDMS,isomer #4	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(O)CC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3949.4	Standard polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,4TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4470.4	Semi standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,4TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4376.5	Standard non polar	33892256
(1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,4TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CC(CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3813.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-6019800000-c5e9214674eb175c7f79	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21236536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73717505

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (HMDB0260101)

MOL for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D MOL for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D SDF for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D-SDF for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

PDB for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D PDB for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

SMILES for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

INCHI for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

Structure for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D Structure for HMDB0260101 ((1S,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra