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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:08:26 UTC

Update Date

2022-11-23 21:39:02 UTC

HMDB ID

HMDB0250158

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Cholestadien-7-one

Description

CHOLESTA-3,5-DIEN-7-ONE belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. CHOLESTA-3,5-DIEN-7-ONE is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-cholestadien-7-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Cholestadien-7-one 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


  Mrv1533004191522092D          

 28 31  0  0  0  0            999 V2000
   -0.9747   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -8.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -8.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -6.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -6.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -6.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -6.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -6.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -6.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -9.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

HMDB0250158
     RDKit          3D
CHOLESTA-3,5-DIEN-7-ONE
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.4341   -0.6497    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.1283    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   -2.4835    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -1.2319   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.1459   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.0499   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.4109   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3085   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    1.6560   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    1.3664   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.7717   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.7311   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    1.1128   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.0318    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    3.1598    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    1.4712    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.1506    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5345   -0.4673    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085   -1.6060   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.1778   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -2.0602   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.7667    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.1538    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.1454    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.0449   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -0.4703   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.0029   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.5184    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -1.0448    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -1.0490    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.4678    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9138   -0.4471   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -3.1016    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -2.3286    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528   -3.0429   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.5062   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9821    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    0.7907   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    0.5789    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.3433   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.6885    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    1.7851    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    1.7840   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    3.2291   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    2.6447   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    2.7717   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.9837   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    0.3288   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.1124   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    2.8129   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    2.7613   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.8518   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    2.0925    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    0.0568    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6505   -2.1197   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -3.2574   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -1.6229   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -2.9626    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -2.2851   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -1.4585    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.3607    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -2.0480    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.1187    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.1273   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.0406    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -0.9193   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.8917    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.6798    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.1431    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.1317    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
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 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END


  Mrv1533004191522092D          

 28 31  0  0  0  0            999 V2000
   -0.9747   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -8.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -8.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -6.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -6.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -6.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -6.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -6.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -6.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -9.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250158

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC=CC1=CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3

> <INCHI_KEY>
TTXJJFWWNDJDNR-UHFFFAOYSA-N

> <FORMULA>
C27H42O

> <MOLECULAR_WEIGHT>
382.632

> <EXACT_MASS>
382.323565972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.57691543542027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-dien-9-one

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.574180503999999

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853176098666231

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
120.7076

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-dien-9-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250158
     RDKit          3D
CHOLESTA-3,5-DIEN-7-ONE
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.4341   -0.6497    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.1283    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   -2.4835    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -1.2319   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.1459   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.0499   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.4109   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3085   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    1.6560   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    1.3664   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.7717   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.7311   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    1.1128   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.0318    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    3.1598    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    1.4712    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.1506    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5345   -0.4673    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085   -1.6060   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.1778   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -2.0602   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.7667    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.1538    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.1454    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.0449   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -0.4703   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.0029   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.5184    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -1.0448    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -1.0490    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.4678    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9138   -0.4471   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -3.1016    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -2.3286    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528   -3.0429   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.5062   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9821    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    0.7907   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    0.5789    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.3433   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.6885    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    1.7851    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    1.7840   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    3.2291   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    2.6447   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    2.7717   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.9837   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    0.3288   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.1124   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    2.8129   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    2.7613   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.8518   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    2.0925    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    0.0568    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6505   -2.1197   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -3.2574   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -1.6229   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -2.9626    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -2.2851   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -1.4585    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.3607    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -2.0480    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.1187    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.1273   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.0406    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -0.9193   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.8917    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.6798    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.1431    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.1317    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
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 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.819 -14.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.486 -13.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.486 -11.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.848 -14.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.182 -13.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.515 -14.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.849 -13.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.849 -11.719   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.183 -14.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.344 -15.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.850 -15.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.620 -14.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.126 -14.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.602 -12.762   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.572 -11.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.065 -11.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.590 -13.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.445 -12.372   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.109 -12.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.078 -11.298   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.584 -10.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.091 -10.657   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.121 -11.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.645 -13.266   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.139 -13.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.663 -15.051   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.157 -15.371   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.681 -16.836   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12   18                                             
CONECT   18   17                                                            
CONECT   19   14   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   13   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0250158
HETATM    1  C1  UNL     1       6.434  -0.650   1.557  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.339  -1.128   0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.020  -2.483   0.065  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.888  -1.232  -0.312  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.273   0.146  -0.189  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.797   0.050  -0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.235   1.411  -0.492  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.079   2.308  -1.419  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.846   1.656  -0.829  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.425   1.366  -2.242  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.046   1.772  -2.170  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.430   1.731  -0.703  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.755   1.113  -0.458  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.732   2.032   0.185  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.502   3.160   0.622  1.00  0.00           O  
HETATM   16  C15 UNL     1      -5.087   1.471   0.273  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.193   0.151   0.441  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.535  -0.467   0.529  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.708  -1.606  -0.108  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.579  -2.178  -0.858  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.276  -2.060  -0.128  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.037  -0.767   0.584  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.036  -1.154   2.095  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.722  -0.145   0.334  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.720  -1.045  -0.339  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.334  -0.470  -0.158  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.250   1.003  -0.041  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.153   1.518   1.384  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.374  -1.045   2.008  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.547  -1.049   2.100  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.438   0.468   1.520  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.914  -0.447  -0.515  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.724  -3.102   0.959  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.109  -2.329   0.083  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.753  -3.043  -0.859  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.891  -1.506  -1.371  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.343  -1.982   0.266  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.835   0.791  -0.907  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.353   0.579   0.810  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.856  -0.343  -1.664  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.383  -0.688   0.099  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.469   1.785   0.525  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.260   1.784  -2.359  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.491   3.229  -1.600  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.997   2.645  -0.892  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.670   2.772  -0.701  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.970   1.984  -2.986  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.499   0.329  -2.557  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.676   1.112  -2.794  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.124   2.813  -2.571  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.422   2.761  -0.294  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.174   0.852  -1.467  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.991   2.092   0.224  1.00  0.00           H  
HETATM   54  H26 UNL     1      -7.320   0.057   1.094  1.00  0.00           H  
HETATM   55  H27 UNL     1      -7.651  -2.120  -0.091  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.744  -3.257  -1.089  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.418  -1.623  -1.838  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.233  -2.963   0.555  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.483  -2.285  -0.882  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.040  -1.458   2.410  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.584  -0.361   2.693  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.380  -2.048   2.146  1.00  0.00           H  
HETATM   63  H35 UNL     1      -2.254   0.119   1.328  1.00  0.00           H  
HETATM   64  H36 UNL     1      -1.892  -1.127  -1.433  1.00  0.00           H  
HETATM   65  H37 UNL     1      -1.739  -2.041   0.143  1.00  0.00           H  
HETATM   66  H38 UNL     1       0.277  -0.919  -0.971  1.00  0.00           H  
HETATM   67  H39 UNL     1       0.056  -0.892   0.815  1.00  0.00           H  
HETATM   68  H40 UNL     1      -0.059   0.680   2.102  1.00  0.00           H  
HETATM   69  H41 UNL     1       0.761   2.143   1.543  1.00  0.00           H  
HETATM   70  H42 UNL     1      -1.027   2.132   1.680  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   24   52
CONECT   14   15   15   16
CONECT   16   17   17   53
CONECT   17   18   22
CONECT   18   19   19   54
CONECT   19   20   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   24
CONECT   23   60   61   62
CONECT   24   25   63
CONECT   25   26   64   65
CONECT   26   27   66   67
CONECT   27   28
CONECT   28   68   69   70
END

HMDB0250158
     RDKit          3D
CHOLESTA-3,5-DIEN-7-ONE
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.4341   -0.6497    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.1283    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   -2.4835    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -1.2319   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.1459   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.0499   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.4109   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3085   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    1.6560   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    1.3664   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.7717   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.7311   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    1.1128   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.0318    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    3.1598    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    1.4712    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.1506    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5345   -0.4673    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085   -1.6060   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.1778   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -2.0602   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.7667    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.1538    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.1454    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.0449   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2499    1.0029   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.5184    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -1.0448    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -1.0490    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.4678    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9138   -0.4471   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -3.1016    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -2.3286    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528   -3.0429   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.5062   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9821    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    0.7907   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    0.5789    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.3433   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.6885    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    1.7851    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    1.7840   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    3.2291   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    2.6447   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    2.7717   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.9837   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    0.3288   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.1124   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    2.8129   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    2.7613   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.8518   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    2.0925    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3196    0.0568    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6505   -2.1197   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -3.2574   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -1.6229   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -2.9626    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -2.2851   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -1.4585    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.3607    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -2.0480    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.1187    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.1273   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.0406    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -0.9193   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.8917    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.6798    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.1431    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.1317    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 17 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
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 25 26  1  0
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 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
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  5 38  1  0
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  6 40  1  0
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  7 42  1  0
  8 43  1  0
  8 44  1  0
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 28 69  1  0
 28 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesta-3,5-dien-7-one	MeSH

Chemical Formula

C₂₇H₄₂O

Average Molecular Weight

382.632

Monoisotopic Molecular Weight

382.323565972

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-dien-9-one

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-dien-9-one

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC=CC1=CC3=O

InChI Identifier

InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3

InChI Key

TTXJJFWWNDJDNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
7-oxosteroid
Oxosteroid
Cyclohexenone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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)

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	6.9	ALOGPS
logP	7.57	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.71 m³·mol⁻¹	ChemAxon
Polarizability	48.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.788	30932474
DeepCCS	[M+Na]+	207.14	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.1	32859911
AllCCS	[M+Na]+	203.7	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CHOLESTA-3,5-DIEN-7-ONE	CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC=CC1=CC3=O	3669.3	Standard polar	33892256
CHOLESTA-3,5-DIEN-7-ONE	CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC=CC1=CC3=O	3112.7	Standard non polar	33892256
CHOLESTA-3,5-DIEN-7-ONE	CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC=CC1=CC3=O	3204.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CHOLESTA-3,5-DIEN-7-ONE,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4C=CCCC4(C)C3CCC21C	3178.4	Semi standard non polar	33892256
CHOLESTA-3,5-DIEN-7-ONE,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4C=CCCC4(C)C3CCC21C	3139.3	Standard non polar	33892256
CHOLESTA-3,5-DIEN-7-ONE,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4C=CCCC4(C)C3CCC21C	3491.7	Standard polar	33892256
CHOLESTA-3,5-DIEN-7-ONE,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=CCCC4(C)C3CCC21C	3389.6	Semi standard non polar	33892256
CHOLESTA-3,5-DIEN-7-ONE,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=CCCC4(C)C3CCC21C	3400.0	Standard non polar	33892256
CHOLESTA-3,5-DIEN-7-ONE,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=CCCC4(C)C3CCC21C	3634.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Cholestadien-7-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-3459000000-a6e82227a6bb300fab15	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Cholestadien-7-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Cholestadien-7-one 10V, Positive-QTOF	splash10-001i-0009000000-37166625fa077d821217	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Cholestadien-7-one 20V, Positive-QTOF	splash10-05o0-5296000000-26b6b3195b5ba96ba2e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Cholestadien-7-one 40V, Positive-QTOF	splash10-0aor-9481000000-a9679edfdf618909bd15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Cholestadien-7-one 10V, Negative-QTOF	splash10-001i-0009000000-334e990fc728bf944c79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Cholestadien-7-one 20V, Negative-QTOF	splash10-001i-0009000000-334e990fc728bf944c79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Cholestadien-7-one 40V, Negative-QTOF	splash10-00o0-0039000000-7ca5606a6c81dbb348d6	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

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

11280

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 3,5-Cholestadien-7-one (HMDB0250158)

MOL for HMDB0250158 (3,5-Cholestadien-7-one)

3D MOL for HMDB0250158 (3,5-Cholestadien-7-one)

3D SDF for HMDB0250158 (3,5-Cholestadien-7-one)

3D-SDF for HMDB0250158 (3,5-Cholestadien-7-one)

PDB for HMDB0250158 (3,5-Cholestadien-7-one)

3D PDB for HMDB0250158 (3,5-Cholestadien-7-one)

SMILES for HMDB0250158 (3,5-Cholestadien-7-one)

INCHI for HMDB0250158 (3,5-Cholestadien-7-one)

Structure for HMDB0250158 (3,5-Cholestadien-7-one)

3D Structure for HMDB0250158 (3,5-Cholestadien-7-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra