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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:14:16 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034399

Secondary Accession Numbers

HMDB34399

Metabolite Identification

Common Name

5alpha-Cholest-7-en-3-one

Description

5alpha-Cholest-7-en-3-one is found in milk and milk products. 5alpha-Cholest-7-en-3-one is isolated from butterfa

Structure

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


  Mrv0541 05061307472D          

 28 31  0  0  0  0            999 V2000
   13.4685    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963   -3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6114   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8090   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3319   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -5.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  2  0  0  0  0
M  END

HMDB0034399
     RDKit          3D
5alpha-Cholest-7-en-3-one
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.4174    2.2122    2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    1.6776    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.8043    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.8562    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.3674   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -0.4558   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.0032   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -1.8970   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -1.6621   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -2.3090   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -2.6744   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.3461   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.1080   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.0566   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8283   -0.2035    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    1.1502    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241    1.6025    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    1.9450    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.9493    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    0.6437    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.9230    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.3705   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    1.0717   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.5722   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.8919   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.3765    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    1.4900    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    3.1956    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    2.3335    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    2.5027    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9960    1.3024    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.0591    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    1.4398    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.2060   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.2535   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -1.3958    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.0252    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.1239   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.0562   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.4775   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -2.8924   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.5696   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.5435   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -3.1792   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -3.0366   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -3.4686   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.6837   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -3.0956   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -2.5090    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.0342    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.3807   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075   -0.4059    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -0.9706    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399    1.6031   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492    3.0227    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    2.8287    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    2.1507   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.7962    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.0386    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    1.2626    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.7490   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1167    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    2.1503   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    0.7970   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.2009   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -1.3934    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.4611    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.8876    1.1916 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  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 18 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 16  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
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END


  Mrv0541 05061307472D          

 28 31  0  0  0  0            999 V2000
   13.4685    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963   -3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6114   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8090   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3319   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -5.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034399

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3

> <INCHI_KEY>
FLRPNSKUGCVRRB-UHFFFAOYSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.81918499815445

> <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]heptadec-9-en-5-one

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.320389832333332

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353012991872513

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
119.58839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034399
     RDKit          3D
5alpha-Cholest-7-en-3-one
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.4174    2.2122    2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    1.6776    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.8043    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.8562    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.3674   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -0.4558   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2241    1.6025    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6805    0.6437    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.9230    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.3705   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    1.0717   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.5722   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9116    3.1956    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9032   -0.0591    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2852   -1.3958    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.0252    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.1239   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.0562   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.4775   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -2.8924   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.5696   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.5435   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -3.1792   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -3.0366   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -3.4686   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.6837   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -3.0956   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -2.5090    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.0342    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.3807   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075   -0.4059    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -0.9706    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1492    3.0227    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    2.8287    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    2.1507   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.7962    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.0386    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    1.2626    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.7490   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1167    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5451   -1.3934    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.4611    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.8876    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 28 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      25.141   0.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.595   1.506   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -2.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.806  -6.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.941  -3.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.677  -1.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.180  -1.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.219  -2.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.185  -9.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.509  -9.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.177  -5.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.286  -7.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.157  -7.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.131  -5.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.482  -6.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.456  -4.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.517  -9.886   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.639   0.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.716  -3.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.842  -9.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.175  -9.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.491  -7.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.257  -4.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.816  -6.744   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.149  -6.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.824  -7.561   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.798  -5.204   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.850  -9.917   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   22                                                       
CONECT   11   12   23                                                       
CONECT   12   11   24                                                       
CONECT   13   15   21                                                       
CONECT   14   16   25                                                       
CONECT   15   13   26                                                       
CONECT   16   14   27                                                       
CONECT   17   20   21                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    8   23                                                  
CONECT   20    9   17   26                                                  
CONECT   21   13   17   28                                                  
CONECT   22   10   24   25                                                  
CONECT   23   11   19   27                                                  
CONECT   24   12   22   27                                                  
CONECT   25   14   22   26                                                  
CONECT   26    4   15   20   25                                             
CONECT   27    5   16   23   24                                             
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0034399
HETATM    1  C1  UNL     1       6.417   2.212   2.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.913   1.678   0.885  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.019   0.804   0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.657   0.856   1.102  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.229   0.367  -0.283  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.974  -0.456  -0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.440  -1.003  -1.378  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.517  -1.897  -1.968  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.140  -1.662  -1.181  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.615  -2.309  -2.494  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.819  -2.674  -1.986  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.207  -1.346  -1.553  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.346  -1.108  -0.686  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.079  -2.057  -0.210  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.228  -1.819   0.666  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.739  -0.428   0.443  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.828  -0.204   1.467  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.367   1.150   1.247  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.224   1.603   1.954  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.825   1.945   0.129  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.345   1.949   0.034  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.681   0.644   0.499  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.292   0.923   1.941  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.557   0.370  -0.415  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.301   1.072  -0.086  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.078   0.572  -0.849  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.002  -0.892  -0.672  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.333  -1.377   0.731  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.094   1.490   2.721  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.912   3.196   2.047  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.536   2.334   2.885  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.767   2.503   0.191  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.976  -0.160   0.869  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.874   0.684  -0.763  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.996   1.302   0.508  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.903  -0.059   1.676  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.877   1.440   1.600  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.037  -0.206  -0.726  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.970   1.253  -0.879  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.285  -1.396   0.499  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.244   0.025   0.560  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.334  -0.124  -2.099  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.364  -2.056  -1.252  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.966  -1.477  -2.883  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.099  -2.892  -2.163  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.324  -2.570  -0.531  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.465  -1.543  -3.241  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.180  -3.179  -2.782  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.328  -3.037  -2.903  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.772  -3.469  -1.250  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.261  -0.684  -2.462  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.827  -3.096  -0.475  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.073  -2.509   0.402  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.002  -2.034   1.731  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.206  -0.381  -0.550  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.507  -0.406   2.491  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.625  -0.971   1.237  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.240   1.603  -0.848  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.149   3.023   0.228  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.904   2.829   0.588  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.068   2.151  -1.036  1.00  0.00           H  
HETATM   62  H34 UNL     1      -2.612   1.796   2.009  1.00  0.00           H  
HETATM   63  H35 UNL     1      -2.962   0.039   2.490  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.226   1.263   2.457  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.858   0.749  -1.444  1.00  0.00           H  
HETATM   66  H38 UNL     1      -1.005   1.117   0.969  1.00  0.00           H  
HETATM   67  H39 UNL     1      -1.412   2.150  -0.408  1.00  0.00           H  
HETATM   68  H40 UNL     1      -0.304   0.797  -1.941  1.00  0.00           H  
HETATM   69  H41 UNL     1       0.742   1.201  -0.552  1.00  0.00           H  
HETATM   70  H42 UNL     1       0.545  -1.393   1.394  1.00  0.00           H  
HETATM   71  H43 UNL     1      -0.638  -2.461   0.639  1.00  0.00           H  
HETATM   72  H44 UNL     1      -1.184  -0.888   1.192  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   14   24
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   22   55
CONECT   17   18   56   57
CONECT   18   19   19   20
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
END

HMDB0034399
     RDKit          3D
5alpha-Cholest-7-en-3-one
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.4174    2.2122    2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    1.6776    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.8043    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.8562    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.3674   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -0.4558   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.0032   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -1.8970   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -1.6621   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -2.3090   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -2.6744   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.3461   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.1080   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.0566   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -1.8193    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -0.4284    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -0.2035    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    1.1502    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241    1.6025    1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    1.9450    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.9493    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    0.6437    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.9230    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.3705   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    1.0717   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.5722   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.8919   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.3765    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    1.4900    2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    3.1956    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    2.3335    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    2.5027    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -0.1600    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    0.6836   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    1.3024    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.0591    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    1.4398    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.2060   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.2535   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -1.3958    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.0252    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.1239   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.0562   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.4775   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -2.8924   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.5696   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.5435   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -3.1792   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -3.0366   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -3.4686   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.6837   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -3.0956   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -2.5090    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.0342    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.3807   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075   -0.4059    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -0.9706    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399    1.6031   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492    3.0227    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    2.8287    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    2.1507   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.7962    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.0386    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    1.2626    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.7490   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1167    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    2.1503   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    0.7970   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.2009   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -1.3934    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.4611    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.8876    1.1916 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
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  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
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 28 71  1  0
 28 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N2-g-L-Glutamyl-L-ornithine	Generator
N2-Γ-L-glutamyl-L-ornithine	Generator
(5-alpha)-Cholest-7-en-3-one	HMDB
5a-Cholest-7-en-3-one	Generator
5Α-cholest-7-en-3-one	Generator

Chemical Formula

C₂₇H₄₄O

Average Molecular Weight

384.6377

Monoisotopic Molecular Weight

384.33921603

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

CAS Registry Number

15459-85-5

SMILES

CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3

InChI Key

FLRPNSKUGCVRRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0034399)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034399)
Cell membrane (HMDB: HMDB0034399)

Biofluid or Excreta

Urine (HMDB: HMDB0034399)

Tissue substructure

Cellular substructure

Extracellular (HMDB: HMDB0034399)
Membrane (HMDB: HMDB0034399)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034399)

Source

Endogenous

Endogenous (HMDB: HMDB0034399)

Animal

Animal (HMDB: HMDB0034399)

Exogenous

Food

Food (HMDB: HMDB0034399)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034399)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034399)

Cellular process

Cell signaling (HMDB: HMDB0034399)

Multicellular process

Inflammatory response (HMDB: HMDB0034399)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034399)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034399)

Nutrient

Nutrient (HMDB: HMDB0034399)

Molecular messenger

Signaling molecule (HMDB: HMDB0034399)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034399)

Emulsifier (HMDB: HMDB0034399)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	7.4	ALOGPS
logP	7.32	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-7.4	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	119.59 m³·mol⁻¹	ChemAxon
Polarizability	48.82 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
DarkChem	[M+H]+	193.889	31661259
DarkChem	[M-H]-	190.116	31661259
DeepCCS	[M-2H]-	232.546	30932474
DeepCCS	[M+Na]+	207.898	30932474
AllCCS	[M+H]+	202.7	32859911
AllCCS	[M+H-H2O]+	200.5	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	204.8	32859911
AllCCS	[M+HCOO]-	206.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Cholest-7-en-3-one	CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C	3238.8	Standard polar	33892256
5alpha-Cholest-7-en-3-one	CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C	3154.2	Standard non polar	33892256
5alpha-Cholest-7-en-3-one	CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C	3185.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Cholest-7-en-3-one,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3252.2	Semi standard non polar	33892256
5alpha-Cholest-7-en-3-one,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3066.8	Standard non polar	33892256
5alpha-Cholest-7-en-3-one,1TMS,isomer #2	CC(C)CCCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C	3259.7	Semi standard non polar	33892256
5alpha-Cholest-7-en-3-one,1TMS,isomer #2	CC(C)CCCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C	3101.5	Standard non polar	33892256
5alpha-Cholest-7-en-3-one,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3494.5	Semi standard non polar	33892256
5alpha-Cholest-7-en-3-one,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3262.1	Standard non polar	33892256
5alpha-Cholest-7-en-3-one,1TBDMS,isomer #2	CC(C)CCCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3495.7	Semi standard non polar	33892256
5alpha-Cholest-7-en-3-one,1TBDMS,isomer #2	CC(C)CCCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3309.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholest-7-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-2029000000-8109ad0132e737587dcc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Cholest-7-en-3-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 - 5alpha-Cholest-7-en-3-one 10V, Positive-QTOF	splash10-000i-0019000000-e7df79f44e8ef4e69273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 20V, Positive-QTOF	splash10-06tr-3119000000-23ba83626537780f9708	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 40V, Positive-QTOF	splash10-0ar0-5129000000-cbbbc7ae403fc6653718	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 10V, Negative-QTOF	splash10-001i-0009000000-2d7023cd1d3e6763c0f2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 20V, Negative-QTOF	splash10-001i-0009000000-ca8dd34fcc59269b9e5f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 40V, Negative-QTOF	splash10-0gb9-3019000000-916f0da4109b25f1357a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 10V, Positive-QTOF	splash10-000i-0009000000-bf2daeb9d484db546714	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 20V, Positive-QTOF	splash10-066r-6239000000-642f694209b2c7b1df1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 40V, Positive-QTOF	splash10-0a4l-9810000000-1019e86af3d120978a45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 10V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 20V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Cholest-7-en-3-one 40V, Negative-QTOF	splash10-001i-0019000000-552551a8419aa0880e78	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019015

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

16657135

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 5alpha-Cholest-7-en-3-one (HMDB0034399)

MOL for HMDB0034399 (5alpha-Cholest-7-en-3-one)

3D MOL for HMDB0034399 (5alpha-Cholest-7-en-3-one)

3D SDF for HMDB0034399 (5alpha-Cholest-7-en-3-one)

3D-SDF for HMDB0034399 (5alpha-Cholest-7-en-3-one)

PDB for HMDB0034399 (5alpha-Cholest-7-en-3-one)

3D PDB for HMDB0034399 (5alpha-Cholest-7-en-3-one)

SMILES for HMDB0034399 (5alpha-Cholest-7-en-3-one)

INCHI for HMDB0034399 (5alpha-Cholest-7-en-3-one)

Structure for HMDB0034399 (5alpha-Cholest-7-en-3-one)

3D Structure for HMDB0034399 (5alpha-Cholest-7-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra