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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:08:35 UTC

Update Date

2021-09-24 08:08:35 UTC

HMDB ID

HMDB0304222

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5alpha-cholesta-8,24-dien-3-one

Description

5alpha-cholesta-8,24-dien-3-one, also known as zymosterone, belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. Thus, 5alpha-cholesta-8,24-dien-3-one is considered to be a sterol lipid molecule. 5alpha-cholesta-8,24-dien-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5alpha-cholesta-8,24-dien-3-one can be found in a number of food items such as cloudberry, welsh onion, oil-seed camellia, and loquat, which makes 5alpha-cholesta-8,24-dien-3-one a potential biomarker for the consumption of these food products. 5alpha-cholesta-8,24-dien-3-one may be a unique S.cerevisiae (yeast) metabolite.

Structure

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

Structure #1
  Mrv0541 02241222272D          

 31 34  0  0  0  0            999 V2000
    7.3614   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -8.6939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7756   -9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -7.8548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7756   -6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -6.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053   -6.6504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2053   -7.4585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9900   -7.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563   -7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -6.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2053   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053   -8.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127   -5.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586   -9.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -9.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4190   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479   -6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5624   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7045   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -5.5470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2756   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 20  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 30 17  1  0  0  0  0
 17 21  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5 22  1  6  0  0  0
  3 23  2  0  0  0  0
 29 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END

HMDB0304222
     RDKit          3D
5alpha-cholesta-8,24-dien-3-one
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.1837   -1.6854   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.9287   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8639    0.3647   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    1.2020   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    2.1449   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.4569    0.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4358   -0.1161   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0460   -0.0263    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    1.0169   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    0.8324   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298   -0.5092   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340   -0.5889    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -1.7231   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0054    0.9729    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    3.1838    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    3.2829    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9864    0.4764    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.0134    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17  9  1  0
 26 19  1  0
 17 12  1  0
 28 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
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  3 34  1  0
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  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
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 20 59  1  0
 21 60  1  0
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 25 64  1  0
 25 65  1  0
 26 66  1  6
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
M  END

Structure #1
  Mrv0541 02241222272D          

 31 34  0  0  0  0            999 V2000
    7.3614   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -8.6939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7756   -9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7756   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -7.8548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7756   -6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -6.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053   -6.6504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2053   -7.4585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9900   -7.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563   -7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -6.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2053   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4190   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9900   -5.5470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2756   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 22  1  6  0  0  0
  3 23  2  0  0  0  0
 29 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0304222

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O/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/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
AUNLIRXIJAVBNM-ZSBATXSLSA-N

> <FORMULA>
C27H42O

> <MOLECULAR_WEIGHT>
382.6218

> <EXACT_MASS>
382.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.850958266883396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.871152526333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.962530739976856

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353211484801864

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
120.17179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-cholesta-8,24-dien-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304222
     RDKit          3D
5alpha-cholesta-8,24-dien-3-one
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.1837   -1.6854   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.9287   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -1.7226   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    0.3647   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    1.2020   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    2.1449   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.4569    0.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7959    2.5718    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    0.4366    0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8282   -0.2211    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.8746    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.7194    0.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2931   -0.9004    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    0.0299   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    1.2145   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.0847   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.7276    0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1234    1.5516    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.1161   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0460   -0.0263    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    1.0169   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    0.8324   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298   -0.5092   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340   -0.5889    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -1.7231   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -1.4523   -0.9663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9172   -2.5859   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.1477    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -2.6044   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -1.0444   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353   -1.8998   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -2.2025   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.1633   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -2.5960   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    0.8990   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.6908   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    1.8861   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    2.6985   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.8687   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.9729    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    3.1838    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    3.2829    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.2648    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.4152    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    0.4764    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.0134    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.4165    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.9449    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.4229    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    2.1071   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    1.2542   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    2.0673   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    0.2646   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    1.1085    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.5890    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    1.5740    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.8157    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -0.9444    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    0.1612    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.0701   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.9592   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8885    0.9061   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    1.6274   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784   -2.0119   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.6005   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -1.3208   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -3.0302   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -3.4066    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -3.0140    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -2.1096    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17  9  1  0
 26 19  1  0
 17 12  1  0
 28 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  6
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.741 -13.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.392 -14.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.392 -16.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.741 -16.997   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.047 -16.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.381 -16.997   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.745 -16.229   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.745 -14.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.381 -13.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.047 -14.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.381 -12.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.745 -11.631   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.050 -12.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.050 -13.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.515 -14.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.385 -13.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.515 -11.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.050 -10.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.047 -13.154   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      19.050 -15.474   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      21.864 -11.181   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      15.043 -17.682   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      11.025 -17.032   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.182 -10.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.516  -9.584   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.849 -10.354   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.849 -11.894   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.183  -9.584   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.848  -9.584   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.515 -10.354   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.181  -9.584   0.000  0.00  0.00           C+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    2   23                                                  
CONECT    4    5    3                                                       
CONECT    5   10    4    6   22                                             
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8   14    9    7                                                  
CONECT    9   11   10    8                                                  
CONECT   10    9    5   19    1                                             
CONECT   11    9   12                                                       
CONECT   12   13   11                                                       
CONECT   13   14   17   12   18                                             
CONECT   14   13    8   15   20                                             
CONECT   15   14   16                                                       
CONECT   16   17   15                                                       
CONECT   17   13   16   30   21                                             
CONECT   18   13                                                            
CONECT   19   10                                                            
CONECT   20   14                                                            
CONECT   21   17                                                            
CONECT   22    5                                                            
CONECT   23    3                                                            
CONECT   24   29   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   17   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0304222
HETATM    1  C1  UNL     1       6.184  -1.685  -1.029  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.899  -0.929  -1.356  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.750  -1.723  -1.839  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.864   0.365  -1.230  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.700   1.202  -1.507  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.376   2.145  -0.346  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.050   1.457   0.934  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.796   2.572   1.946  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.020   0.437   0.896  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.828  -0.221   2.299  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.467  -0.875   2.243  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.087  -0.719   0.810  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.293  -0.900   0.449  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.965   0.030  -0.201  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.321   1.215  -0.820  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.208   1.085  -0.780  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.609   0.728   0.592  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.123   1.552   1.627  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.436  -0.116  -0.319  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.046  -0.026   1.056  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.028   1.017  -1.141  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.523   0.832  -1.159  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.930  -0.509  -0.679  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.934  -0.589   0.010  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.170  -1.723  -1.004  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.707  -1.452  -0.966  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.917  -2.586  -0.359  1.00  0.00           C  
HETATM   28  C27 UNL     1      -2.019  -2.148   0.786  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.881  -2.604  -0.504  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.759  -1.044  -0.330  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.735  -1.900  -1.956  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.243  -2.202  -0.963  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.030  -1.163  -2.455  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.107  -2.596  -2.470  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.770   0.899  -0.888  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.804   0.691  -1.851  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.990   1.886  -2.369  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.385   2.699  -0.204  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.643   2.869  -0.715  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.005   0.973   1.294  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.910   3.184   1.694  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.663   3.283   1.775  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.896   2.265   2.984  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.333  -0.415   0.269  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.986   0.476   3.108  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.620  -1.013   2.416  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.251  -0.416   2.953  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.545  -1.945   2.521  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.731  -1.423   0.225  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.641   2.107  -0.260  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.589   1.254  -1.896  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.557   2.067  -1.147  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.446   0.265  -1.489  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.121   1.108   1.835  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.361   2.589   1.247  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.393   1.574   2.584  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.789   0.816   1.143  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.588  -0.944   1.361  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.311   0.161   1.864  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.638   1.070  -2.158  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.727   1.959  -0.628  1.00  0.00           H  
HETATM   62  H34 UNL     1      -5.889   0.906  -2.218  1.00  0.00           H  
HETATM   63  H35 UNL     1      -5.992   1.627  -0.530  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.478  -2.012  -2.051  1.00  0.00           H  
HETATM   65  H37 UNL     1      -5.471  -2.600  -0.390  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.361  -1.321  -2.038  1.00  0.00           H  
HETATM   67  H39 UNL     1      -2.256  -3.030  -1.129  1.00  0.00           H  
HETATM   68  H40 UNL     1      -3.551  -3.407   0.027  1.00  0.00           H  
HETATM   69  H41 UNL     1      -1.299  -3.014   0.912  1.00  0.00           H  
HETATM   70  H42 UNL     1      -2.548  -2.110   1.760  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    8   41   42   43
CONECT    9   10   17   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   17   49
CONECT   13   14   14   28
CONECT   14   15   19
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18
CONECT   18   54   55   56
CONECT   19   20   21   26
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   24   25
CONECT   25   26   64   65
CONECT   26   27   66
CONECT   27   28   67   68
CONECT   28   69   70
END

HMDB0304222
     RDKit          3D
5alpha-cholesta-8,24-dien-3-one
 70 73  0  0  0  0  0  0  0  0999 V2000
    6.1837   -1.6854   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.9287   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -1.7226   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    0.3647   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    1.2020   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    2.1449   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.4569    0.9337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7959    2.5718    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    0.4366    0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8282   -0.2211    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.8746    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.7194    0.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2931   -0.9004    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    0.0299   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    1.2145   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.0847   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.7276    0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1234    1.5516    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.1161   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0460   -0.0263    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    1.0169   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    0.8324   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298   -0.5092   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340   -0.5889    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -1.7231   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -1.4523   -0.9663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9172   -2.5859   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.1477    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -2.6044   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -1.0444   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353   -1.8998   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -2.2025   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.1633   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -2.5960   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    0.8990   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.6908   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    1.8861   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    2.6985   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.8687   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.9729    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    3.1838    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    3.2829    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.2648    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.4152    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    0.4764    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.0134    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.4165    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.9449    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.4229    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    2.1071   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    1.2542   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    2.0673   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    0.2646   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    1.1085    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.5890    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    1.5740    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.8157    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -0.9444    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    0.1612    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.0701   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    1.9592   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8885    0.9061   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    1.6274   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784   -2.0119   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.6005   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -1.3208   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -3.0302   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -3.4066    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -3.0140    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -2.1096    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 16 17  1  0
 17 18  1  1
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17  9  1  0
 26 19  1  0
 17 12  1  0
 28 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  6
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Zymosterone	ChEBI

Chemical Formula

C₂₇H₄₂O

Average Molecular Weight

382.6218

Monoisotopic Molecular Weight

382.323565966

IUPAC Name

(2S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

5α-cholesta-8,24-dien-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@]1([H])CC3)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C27H42O/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/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1

InChI Key

AUNLIRXIJAVBNM-ZSBATXSLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:52386 )
Cholesterol and derivatives (LMST01010168 )

Ontology

Not Available

Not Available

Not Available

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	6.92	ALOGPS
logP	6.87	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
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	4	ChemAxon
Refractivity	120.17 m³·mol⁻¹	ChemAxon
Polarizability	48.85 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
AllCCS	[M+H]+	202.87	32859911
AllCCS	[M+H-H2O]+	200.637	32859911
AllCCS	[M+Na]+	205.515	32859911
AllCCS	[M+NH4]+	204.926	32859911
AllCCS	[M-H]-	205.43	32859911
AllCCS	[M+Na-2H]-	206.831	32859911
AllCCS	[M+HCOO]-	208.532	32859911
DeepCCS	[M-2H]-	237.536	30932474
DeepCCS	[M+Na]+	212.237	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-cholesta-8,24-dien-3-one,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@@H]1CC3	3209.5	Semi standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@@H]1CC3	3123.8	Standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C[C@@H]1CC3	3475.5	Standard polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@@H]1CC3	3212.4	Semi standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@@H]1CC3	3074.7	Standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C[C@@H]1CC3	3478.1	Standard polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1CC3	3442.4	Semi standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1CC3	3320.9	Standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1CC3	3599.9	Standard polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC3	3448.6	Semi standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC3	3254.2	Standard non polar	33892256
5alpha-cholesta-8,24-dien-3-one,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1CC3	3601.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-cholesta-8,24-dien-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 10V, Positive-QTOF	splash10-001i-0019000000-fafef18f6f1e438c21d0	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 20V, Positive-QTOF	splash10-017i-1129000000-2006cfbeb2221efe1222	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 40V, Positive-QTOF	splash10-016r-4139000000-16eafffededcd9fa4600	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 10V, Negative-QTOF	splash10-001i-0009000000-06c184e2361b4ee6c5b4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 20V, Negative-QTOF	splash10-001i-0009000000-8b4140bf264b853e09fe	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 40V, Negative-QTOF	splash10-0gba-3019000000-d44463d2ecf3bc057e66	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 10V, Positive-QTOF	splash10-001i-0019000000-ad25e0dccfe72be6cb9e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 20V, Positive-QTOF	splash10-0l6r-6498000000-5090eda806a93a3004e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 40V, Positive-QTOF	splash10-052f-7941000000-4022ce530acf9ad2ea96	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 10V, Negative-QTOF	splash10-001i-0009000000-334e990fc728bf944c79	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 20V, Negative-QTOF	splash10-001i-0009000000-6abcbf0582c0df66e719	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-cholesta-8,24-dien-3-one 40V, Negative-QTOF	splash10-004i-0009000000-75a25b37df692b4de81c	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030588

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

22298942

PDB ID

Not Available

ChEBI ID

52386

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

Not Available

Showing metabocard for 5alpha-cholesta-8,24-dien-3-one (HMDB0304222)

MOL for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

3D MOL for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

3D SDF for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

3D-SDF for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

PDB for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

3D PDB for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

SMILES for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

INCHI for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

Structure for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

3D Structure for HMDB0304222 (5alpha-cholesta-8,24-dien-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra