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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:37:28 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037380

Secondary Accession Numbers

HMDB37380

Metabolite Identification

Common Name

(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one

Description

(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309452D          

 30 33  0  0  0  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  1  0  0  0  0
M  END

HMDB0037380
     RDKit          3D
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.6857    1.4994   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.1909   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269    0.2868   -2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -1.0015   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -0.9129   -2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.4429   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -0.7857    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.2883    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -2.7500    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.4306    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.9304    3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.0015    2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.7860    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.0646    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.3046    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    2.7478   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    3.6992    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.5950   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905    1.8344   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435    0.7877   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    1.0240   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.5969   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584   -0.6344    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.2007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -0.3030   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.1141    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.7769   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.2056    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.0831    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.8309   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    2.0202   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.4401   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    2.2038   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -0.0275   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.6811   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.9944   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    0.7551   -3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.8556   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -1.7569   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -0.8327   -3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.0153   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -2.4385   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.1956    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.1836    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -3.0763    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -3.2361    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -3.1653    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.5504    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.7222    4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.9867    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    0.6882    3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.6332    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.7315    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    3.0951    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    3.3305   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    4.4124    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    2.8928   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759   -1.2757   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -0.9756    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -1.6563    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -0.1704    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.0251   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    0.1616   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -1.4002   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.8781    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -0.1261   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -1.6933   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.5960   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.0046    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.5702   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    1.4156    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.2795   -0.9847 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 24 25  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
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 22 58  1  0
 22 59  1  0
 23 60  1  0
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 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END


  Mrv0541 05061309452D          

 30 33  0  0  0  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
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 22  9  1  0  0  0  0
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 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
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 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
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 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037380

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/b8-7+

> <INCHI_KEY>
IVVQZKHUQOPDBT-BQYQJAHWSA-N

> <FORMULA>
C28H42O2

> <MOLECULAR_WEIGHT>
410.6319

> <EXACT_MASS>
410.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.390593384877555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-5-one

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.124749330000002

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.54804841644857

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.175585058762639

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1593974824486697

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.44179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037380
     RDKit          3D
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.6857    1.4994   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.1909   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269    0.2868   -2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -1.0015   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -0.9129   -2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.4429   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -0.7857    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.2883    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -2.7500    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.4306    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.9304    3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.0015    2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.7860    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.0646    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.3046    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    2.7478   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    3.6992    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.5950   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905    1.8344   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435    0.7877   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    1.0240   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.5969   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584   -0.6344    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.2007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -0.3030   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.1141    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.7769   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.2056    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.0831    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.8309   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    2.0202   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.4401   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    2.2038   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -0.0275   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.6811   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.9944   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    0.7551   -3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.8556   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -1.7569   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -0.8327   -3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.0153   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -2.4385   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.1956    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.1836    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -3.0763    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -3.2361    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -3.1653    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.5504    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.7222    4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.9867    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    0.6882    3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.6332    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.7315    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    3.0951    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    3.3305   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    4.4124    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    2.8928   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759   -1.2757   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -0.9756    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -1.6563    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -0.1704    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.0251   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    0.1616   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -1.4002   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.8781    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -0.1261   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -1.6933   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.5960   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.0046    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.5702   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    1.4156    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.2795   -0.9847 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 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      16.953   1.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.482   0.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.321   3.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.223   5.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.427   2.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.215   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11   13   20                                                       
CONECT   12   14   24                                                       
CONECT   13   11   28                                                       
CONECT   14   12   27                                                       
CONECT   15   20   25                                                       
CONECT   16   21   26                                                       
CONECT   17    1    2   18                                                  
CONECT   18    3    7   17                                                  
CONECT   19    4    8   22                                                  
CONECT   20   11   15   29                                                  
CONECT   21   16   23   24                                                  
CONECT   22    9   19   27                                                  
CONECT   23   10   21   27                                                  
CONECT   24   12   21   28                                                  
CONECT   25   15   26   28                                                  
CONECT   26   16   25   30                                                  
CONECT   27    5   14   22   23                                             
CONECT   28    6   13   24   25                                             
CONECT   29   20                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0037380
HETATM    1  C1  UNL     1       4.686   1.499  -1.074  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.395   0.191  -1.101  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.527   0.287  -2.128  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.561  -1.001  -1.420  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.897  -0.913  -2.777  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.656  -1.443  -0.339  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.334  -0.786   0.746  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.416  -1.288   1.798  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.184  -2.750   1.661  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.241  -0.431   1.991  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.292  -0.930   3.066  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.885  -0.002   2.888  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.659   0.786   1.651  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.881   1.065   0.868  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.270   2.305   0.696  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.451   2.748  -0.049  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.115   3.699   0.760  1.00  0.00           O  
HETATM   18  C17 UNL     1      -4.309   1.595  -0.344  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.591   1.834  -0.620  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.544   0.788  -0.928  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.608   1.024  -1.527  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.230  -0.597  -0.514  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.958  -0.634   0.313  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.850   0.201  -0.362  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.835  -0.303  -1.799  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.587  -0.114   0.323  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.568  -0.777  -0.589  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.354  -1.206   0.209  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.350  -0.083   0.878  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.991   0.831  -0.146  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.956   2.020  -0.114  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.606   1.440  -1.194  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.086   2.204  -1.864  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.926  -0.027  -0.131  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.030  -0.681  -2.271  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.273   0.994  -1.661  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.159   0.755  -3.044  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.307  -1.856  -1.544  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.235  -1.757  -2.954  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.722  -0.833  -3.528  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.293   0.015  -2.888  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.202  -2.438  -0.461  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.771   0.196   0.882  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.024  -1.184   2.756  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.681  -3.076   0.734  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.205  -3.236   1.618  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.719  -3.165   2.578  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.628   0.550   2.412  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.742  -0.722   4.048  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.036  -1.987   2.952  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.998   0.688   3.745  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.791  -0.633   2.881  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.127   1.731   1.904  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.649   3.095   1.158  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.181   3.330  -0.978  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.451   4.412   0.921  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.918   2.893  -0.606  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.176  -1.276  -1.376  1.00  0.00           H  
HETATM   59  H29 UNL     1      -7.040  -0.976   0.142  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.599  -1.656   0.457  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.125  -0.170   1.302  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.724   0.025  -2.375  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.970   0.162  -2.343  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.816  -1.400  -1.866  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.782  -0.878   1.118  1.00  0.00           H  
HETATM   66  H36 UNL     1      -1.201  -0.126  -1.391  1.00  0.00           H  
HETATM   67  H37 UNL     1      -1.976  -1.693  -1.058  1.00  0.00           H  
HETATM   68  H38 UNL     1       0.351  -1.596  -0.587  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.668  -2.005   0.879  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.217   1.570  -0.459  1.00  0.00           H  
HETATM   71  H41 UNL     1       1.770   1.416   0.385  1.00  0.00           H  
HETATM   72  H42 UNL     1       1.420   0.279  -0.985  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6    7    7   42
CONECT    7    8   43
CONECT    8    9   10   44
CONECT    9   45   46   47
CONECT   10   11   29   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   29   53
CONECT   14   15   15   26
CONECT   15   16   54
CONECT   16   17   18   55
CONECT   17   56
CONECT   18   19   19   24
CONECT   19   20   57
CONECT   20   21   21   22
CONECT   22   23   58   59
CONECT   23   24   60   61
CONECT   24   25   26
CONECT   25   62   63   64
CONECT   26   27   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30
CONECT   30   70   71   72
END

HMDB0037380
     RDKit          3D
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one
 72 75  0  0  0  0  0  0  0  0999 V2000
    4.6857    1.4994   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.1909   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269    0.2868   -2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -1.0015   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -0.9129   -2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.4429   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -0.7857    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.2883    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -2.7500    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.4306    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.9304    3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.0015    2.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    0.7860    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.0646    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.3046    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    2.7478   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    3.6992    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.5950   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905    1.8344   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435    0.7877   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    1.0240   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.5969   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584   -0.6344    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.2007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -0.3030   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.1141    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.7769   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.2056    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.0831    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.8309   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    2.0202   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.4401   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    2.2038   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -0.0275   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.6811   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    0.9944   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    0.7551   -3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.8556   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -1.7569   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -0.8327   -3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.0153   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -2.4385   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.1956    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.1836    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -3.0763    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -3.2361    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -3.1653    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.5504    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.7222    4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.9867    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    0.6882    3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.6332    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.7315    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    3.0951    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    3.3305   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    4.4124    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    2.8928   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759   -1.2757   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -0.9756    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -1.6563    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -0.1704    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.0251   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    0.1616   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -1.4002   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.8781    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -0.1261   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -1.6933   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.5960   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.0046    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.5702   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    1.4156    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.2795   -0.9847 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6a,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one	Generator
(6Α,22E)-6-hydroxy-4,7,22-ergostatrien-3-one	Generator

Chemical Formula

C₂₈H₄₂O₂

Average Molecular Weight

410.6319

Monoisotopic Molecular Weight

410.318480588

IUPAC Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-5-one

Traditional Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-5-one

CAS Registry Number

114020-59-6

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/b8-7+

InChI Key

IVVQZKHUQOPDBT-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0037380)

Cytoplasm (HMDB: HMDB0037380)
Cell membrane (HMDB: HMDB0037380)

Tissue substructure

Hepatic tissue (HMDB: HMDB0037380)

Cellular substructure

Extracellular (HMDB: HMDB0037380)
Membrane (HMDB: HMDB0037380)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037380)

Source

Endogenous

Endogenous (HMDB: HMDB0037380)

Plant

Plant (HMDB: HMDB0037380)

Animal

Animal (HMDB: HMDB0037380)

Exogenous

Food

Food (HMDB: HMDB0037380)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037380)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037380)

Cellular process

Cell signaling (HMDB: HMDB0037380)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037380)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037380)

Nutrient

Nutrient (HMDB: HMDB0037380)

Molecular messenger

Signaling molecule (HMDB: HMDB0037380)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037380)

Emulsifier (HMDB: HMDB0037380)

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
Water Solubility	0.00065 g/L	ALOGPS
logP	5.71	ALOGPS
logP	6.12	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.44 m³·mol⁻¹	ChemAxon
Polarizability	49.39 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]+	198.832	31661259
DarkChem	[M-H]-	195.867	31661259
DeepCCS	[M-2H]-	233.82	30932474
DeepCCS	[M+Na]+	209.048	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.4	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	208.2	32859911
AllCCS	[M+Na-2H]-	209.9	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4=CC(=O)CCC4(C)C3CCC12C	4043.6	Standard polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4=CC(=O)CCC4(C)C3CCC12C	3168.5	Standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4=CC(=O)CCC4(C)C3CCC12C	3398.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4=CC(=O)CCC4(C)C3CCC21C	3486.9	Semi standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,1TMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3411.1	Semi standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,2TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3438.5	Semi standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,2TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3332.3	Standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CCC4(C)C3CCC21C	3722.2	Semi standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,1TBDMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3638.8	Semi standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,2TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3865.1	Semi standard non polar	33892256
(6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one,2TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3786.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000w-1219000000-1ba0e28c373ad89337de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one GC-MS (1 TMS) - 70eV, Positive	splash10-014i-4101900000-60e343e3173d907e591c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-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 - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 10V, Positive-QTOF	splash10-01ox-1009400000-1cf687a977c097675981	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 20V, Positive-QTOF	splash10-0563-6119100000-0c733de3598d13d1a757	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 40V, Positive-QTOF	splash10-053r-9067000000-a7d47717b2b892d82a09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 10V, Negative-QTOF	splash10-0a4i-0002900000-42d36695477af85450ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 20V, Negative-QTOF	splash10-0a4i-0005900000-d9dad16b5b633ab5f566	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 40V, Negative-QTOF	splash10-002f-3009000000-14b2b69af099a1884324	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 10V, Positive-QTOF	splash10-03di-0035900000-c002857ceb9e3a8550de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 20V, Positive-QTOF	splash10-0a4i-9177600000-a79f236dcef58b29b36e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 40V, Positive-QTOF	splash10-0a59-9321100000-d8109f33213a2e5af2d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 10V, Negative-QTOF	splash10-0a4i-0000900000-01a5cd11479be7bee1be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 20V, Negative-QTOF	splash10-0a4i-0000900000-9f52925ea3273c0d47d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one 40V, Negative-QTOF	splash10-0a4i-1007900000-ef88719d402569c904a6	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

FDB016418

KNApSAcK ID

Not Available

Chemspider ID

11596063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14015442

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 ]
(). 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.

Showing metabocard for (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one (HMDB0037380)

MOL for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

3D MOL for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

3D SDF for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

3D-SDF for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

PDB for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

3D PDB for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

SMILES for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

INCHI for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

Structure for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

3D Structure for HMDB0037380 ((6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra