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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:34:55 UTC

Update Date

2021-09-26 23:18:00 UTC

HMDB ID

HMDB0260072

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

Description

(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-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 very few articles have been published on (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,3r)-5-[(2e)-2-[(3as,7as)-7a-methyl-1-[(z,2r)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-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

  Mrv1652309122101352D          

 35 37  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
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   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.0684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3786    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4182    3.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
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 25 26  1  4  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END

HMDB0260072
     RDKit          3D
(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-...
 69 71  0  0  0  0  0  0  0  0999 V2000
    2.4952   -0.2537   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.8456   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5376   -0.4719   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6370    1.4186    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.9587    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    1.8826    1.6912 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

  Mrv1652309122101352D          

 35 37  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
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260072

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34F6O3/c1-16(5-3-12-24(35,25(27,28)29)26(30,31)32)21-9-10-22-18(6-4-11-23(21,22)2)8-7-17-13-19(33)15-20(34)14-17/h3,7-9,12,16,19-20,22,33-35H,4-6,10-11,13-15H2,1-2H3

> <INCHI_KEY>
MCDFCBSAKWEQJL-UHFFFAOYSA-N

> <FORMULA>
C26H34F6O3

> <MOLECULAR_WEIGHT>
508.545

> <EXACT_MASS>
508.241213933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38415705551847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{3a-methyl-3-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,4,5,6,7,7a-hexahydro-1H-inden-7-ylidene}ethylidene)cyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
4.840443138

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.811642587591095

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.608135942460709

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7495170216176597

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
125.57599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene}ethylidene)cyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260072
     RDKit          3D
(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-...
 69 71  0  0  0  0  0  0  0  0999 V2000
    2.4952   -0.2537   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.8456   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.7816   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.4719   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.6393    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    0.3570    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    1.4186    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.9587    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    1.8826    1.6912 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519   -0.0243    0.8202 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152    1.5782   -0.5094 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -0.3204    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.9082    2.8240 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    0.5987    3.3349 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117   -1.3101    2.3290 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    0.9269   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    2.0348   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.9741   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.5229   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.1775   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -0.1704   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    0.5221    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    0.4808    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -0.2652    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    0.1896    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -0.6015   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2224    0.0956    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    0.2225    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -1.0452    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.1767    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.9011   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.8876   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -1.4177   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.0276   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.2740    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.0765   -3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    0.0195   -4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.2430   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.7795   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.6190   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.9385   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -1.4368   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -1.6962    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.5507    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    2.9164   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    2.3331   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    2.5721    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    0.4205    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -0.7218   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    1.0859    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    0.0092   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -1.3477    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    1.2341    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5788   -0.4677   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    0.8851    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7218   -0.8807    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    0.6140    3.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -0.9254    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313    2.0657    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    1.4617    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -0.1452   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.4667   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.7920   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.2295   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -1.8284   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.9022    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.4387    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    1.3353    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.0087    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 20 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 16  1  0
 34 19  1  0
 30 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  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      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.636   5.326   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0      -5.101   4.850   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -3.160   3.861   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -4.112   6.790   0.000  0.00  0.00           F+0
HETATM   11  C   UNK     0      -0.707   6.277   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0       0.758   6.753   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -0.231   4.813   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -1.183   7.742   0.000  0.00  0.00           F+0
HETATM   15  O   UNK     0      -2.647   7.266   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.197  -9.773   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   15                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    6   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    6                                                            
CONECT   16    2   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   16   21   35                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
CONECT   34   29                                                            
CONECT   35   20                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0260072
HETATM    1  C1  UNL     1       2.495  -0.254  -3.356  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.719   0.846  -2.279  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.110   0.782  -1.785  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.538  -0.472  -1.145  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.110  -0.639   0.029  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.496   0.357   1.031  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.637   1.419   1.156  1.00  0.00           O  
HETATM    8  C7  UNL     1       6.874   0.959   0.707  1.00  0.00           C  
HETATM    9  F1  UNL     1       7.154   1.883   1.691  1.00  0.00           F  
HETATM   10  F2  UNL     1       7.852  -0.024   0.820  1.00  0.00           F  
HETATM   11  F3  UNL     1       6.915   1.578  -0.509  1.00  0.00           F  
HETATM   12  C8  UNL     1       5.635  -0.320   2.400  1.00  0.00           C  
HETATM   13  F4  UNL     1       4.484  -0.908   2.824  1.00  0.00           F  
HETATM   14  F5  UNL     1       6.090   0.599   3.335  1.00  0.00           F  
HETATM   15  F6  UNL     1       6.612  -1.310   2.329  1.00  0.00           F  
HETATM   16  C9  UNL     1       1.591   0.927  -1.345  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.800   2.035  -1.374  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.276   1.974  -0.391  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.402   0.523  -0.103  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.406  -0.177  -0.879  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.667  -0.170  -0.535  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.198   0.522   0.635  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.496   0.481   0.918  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.456  -0.265   0.064  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.868   0.190   0.371  1.00  0.00           C  
HETATM   26  O2  UNL     1      -7.734  -0.601  -0.384  1.00  0.00           O  
HETATM   27  C19 UNL     1      -7.222   0.096   1.819  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.053   0.222   2.749  1.00  0.00           C  
HETATM   29  O3  UNL     1      -5.476  -1.045   2.908  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.059   1.177   2.102  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.952  -0.901  -2.085  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.090  -1.888  -1.628  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.023  -1.418  -0.570  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.032   0.028  -0.323  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.679   0.274   1.052  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.519  -0.077  -3.790  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.232   0.019  -4.180  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.727  -1.243  -2.978  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.722   1.779  -2.960  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.366   1.619  -1.099  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.848   0.938  -2.638  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.365  -1.437  -1.710  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.336  -1.696   0.297  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.274   1.551   2.072  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.901   2.916  -2.038  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.264   2.333  -0.775  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.030   2.572   0.506  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.699   0.421   0.978  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.382  -0.722  -1.164  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.574   1.086   1.304  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.278   0.009  -1.009  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.404  -1.348   0.179  1.00  0.00           H  
HETATM   53  H18 UNL     1      -7.028   1.234   0.033  1.00  0.00           H  
HETATM   54  H19 UNL     1      -7.579  -0.468  -1.358  1.00  0.00           H  
HETATM   55  H20 UNL     1      -7.969   0.885   2.101  1.00  0.00           H  
HETATM   56  H21 UNL     1      -7.722  -0.881   2.038  1.00  0.00           H  
HETATM   57  H22 UNL     1      -6.415   0.614   3.719  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.498  -0.925   2.907  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.631   2.066   1.743  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.256   1.462   2.827  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.599  -0.145  -2.795  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.828  -1.467  -2.499  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.509  -2.792  -1.241  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.611  -2.229  -2.566  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.031  -1.828  -0.824  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.668  -1.902   0.393  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.501  -0.439   1.217  1.00  0.00           H  
HETATM   68  H33 UNL     1       1.917   1.335   1.218  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.916   0.009   1.844  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   16   39
CONECT    3    4   40   41
CONECT    4    5    5   42
CONECT    5    6   43
CONECT    6    7    8   12
CONECT    7   44
CONECT    8    9   10   11
CONECT   12   13   14   15
CONECT   16   17   17   34
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   34   48
CONECT   20   21   21   31
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   30
CONECT   24   25   51   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   55   56
CONECT   28   29   30   57
CONECT   29   58
CONECT   30   59   60
CONECT   31   32   61   62
CONECT   32   33   63   64
CONECT   33   34   65   66
CONECT   34   35
CONECT   35   67   68   69
END

HMDB0260072
     RDKit          3D
(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-...
 69 71  0  0  0  0  0  0  0  0999 V2000
    2.4952   -0.2537   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.8456   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.7816   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.4719   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.6393    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    0.3570    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    1.4186    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.9587    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    1.8826    1.6912 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519   -0.0243    0.8202 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152    1.5782   -0.5094 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -0.3204    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.9082    2.8240 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    0.5987    3.3349 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117   -1.3101    2.3290 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    0.9269   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    2.0348   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.9741   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.5229   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.1775   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -0.1704   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    0.5221    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    0.4808    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -0.2652    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    0.1896    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -0.6015   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2224    0.0956    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0529    0.2225    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764   -1.0452    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.1767    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.9011   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.8876   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -1.4177   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.0276   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.2740    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.0765   -3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    0.0195   -4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.2430   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.7795   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.6190   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.9385   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -1.4368   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -1.6962    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.5507    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    2.9164   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    2.3331   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    2.5721    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    0.4205    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -0.7218   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    1.0859    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784    0.0092   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -1.3477    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    1.2341    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5788   -0.4677   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    0.8851    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7218   -0.8807    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    0.6140    3.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -0.9254    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313    2.0657    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    1.4617    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -0.1452   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.4667   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.7920   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.2295   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -1.8284   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.9022    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.4387    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    1.3353    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.0087    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 20 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 16  1  0
 34 19  1  0
 30 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄F₆O₃

Average Molecular Weight

508.545

Monoisotopic Molecular Weight

508.241213933

IUPAC Name

5-(2-{3a-methyl-3-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,4,5,6,7,7a-hexahydro-1H-inden-7-ylidene}ethylidene)cyclohexane-1,3-diol

Traditional Name

5-(2-{7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene}ethylidene)cyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1

InChI Identifier

InChI=1S/C26H34F6O3/c1-16(5-3-12-24(35,25(27,28)29)26(30,31)32)21-9-10-22-18(6-4-11-23(21,22)2)8-7-17-13-19(33)15-20(34)14-17/h3,7-9,12,16,19-20,22,33-35H,4-6,10-11,13-15H2,1-2H3

InChI Key

MCDFCBSAKWEQJL-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
Halohydrin
Fluorohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
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	5.88	ALOGPS
logP	4.84	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.58 m³·mol⁻¹	ChemAxon
Polarizability	49.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	219.457	32859911
AllCCS	[M+H-H2O]+	217.654	32859911
AllCCS	[M+Na]+	221.572	32859911
AllCCS	[M+NH4]+	221.103	32859911
AllCCS	[M-H]-	219.088	32859911
AllCCS	[M+Na-2H]-	221.153	32859911
AllCCS	[M+HCOO]-	223.575	32859911
DeepCCS	[M-2H]-	238.762	30932474
DeepCCS	[M+Na]+	213.779	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol	CC(CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1	3017.0	Standard polar	33892256
(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol	CC(CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1	3226.4	Standard non polar	33892256
(1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol	CC(CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1	2980.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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

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

85041885

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 (1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (HMDB0260072)

MOL for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

3D MOL for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

3D SDF for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

3D-SDF for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

PDB for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

3D PDB for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

SMILES for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

INCHI for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

Structure for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

3D Structure for HMDB0260072 ((1R,3R)-5-[(2E)-2-[(3As,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra