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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 10:45:47 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006838

Secondary Accession Numbers

HMDB0006923
HMDB06838
HMDB06923

Metabolite Identification

Common Name

3-Keto-4-methylzymosterol

Description

3-Keto-4-methylzymosterol is an intermediate in the biosynthesis of steroids (KEGG:C15816). It is the 8th to last step in the synthesis of vitamin D2 and is converted from 4-methtylzymosterol-carboxylate via the enzyme sterol-4alpha-carboxylate 3-dehydrogenase (decarboxylating) (EC:1.1.1.170). It is then converted to 4-methylzymosterol via the enzyme 3-keto steroid reductase (EC:1.1.1.270).

Structure

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


  Mrv1652309042000332D          

 29 32  0  0  1  0            999 V2000
   16.3538   -7.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9948   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8710   -8.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255  -13.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279   -9.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2401  -11.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4849   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2919   -8.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300   -9.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -13.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -11.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681  -11.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -10.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111  -11.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -10.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4230   -9.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5255  -13.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -11.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681  -10.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2401  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835  -10.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2401  -11.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0966  -13.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
 19  3  1  6  0  0  0
  4 20  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 11  1  0  0  0  0
 23 11  1  0  0  0  0
 12 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END

HMDB0006838
     RDKit          3D
3-Keto-4-methylzymosterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    8.5725   -0.7923   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -0.7510    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757   -0.7799    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -0.6920   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.6523   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    0.6133   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.0125   -0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5262    2.3654   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.0333   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.2587    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.5512    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.8438   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.6140    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    0.4054   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.1450   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    1.2666   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.4754   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1649    1.1373    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    0.7456    0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5072    1.5931    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    1.5920   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    1.3881   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -0.0254   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171   -0.2581   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -1.0483   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -2.3071    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.4503    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -1.4861    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -1.4950    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341   -1.2933    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688   -1.3978   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941    0.2445   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -1.6562    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.7888    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    0.1273    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6698   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -0.6456    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -1.5825   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.4392   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    0.6308   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    1.2493    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    3.0282   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    2.8690   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    2.1902   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.2286   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -1.2821    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.1156   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -1.1616    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -2.6326    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -1.3302   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    2.1361   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.6655   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    2.3576   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.9171   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    2.2270    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.7836    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.9522    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    2.2184    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.9662    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    2.2812    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    1.2852   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.6814   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5751    2.0871   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    1.5679    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -1.2486   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -2.2779    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -2.3735   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -3.2099   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -0.0804    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.4360    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -2.4864    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -1.2427    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.5330    1.1757 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
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END


  Mrv1652309042000332D          

 29 32  0  0  1  0            999 V2000
   16.3538   -7.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9948   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8710   -8.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255  -13.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279   -9.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2401  -11.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4849   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2919   -8.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300   -9.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -13.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -11.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681  -11.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -10.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111  -11.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -10.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4230   -9.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5255  -13.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690  -11.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681  -10.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2401  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545  -11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835  -10.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2401  -11.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0966  -13.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
 19  3  1  6  0  0  0
  4 20  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 11  1  0  0  0  0
 23 11  1  0  0  0  0
 12 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006838

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23?,24?,27-,28+/m1/s1

> <INCHI_KEY>
DBPZYKHQDWKORQ-JQDPPCHWSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26154212844013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.414138804666666

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.74629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006838
     RDKit          3D
3-Keto-4-methylzymosterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    8.5725   -0.7923   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -0.7510    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757   -0.7799    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -0.6920   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.6523   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    0.6133   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.0125   -0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5262    2.3654   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.0333   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.2587    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.5512    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.8438   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.6140    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    0.4054   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.1450   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    1.2666   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.4754   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1649    1.1373    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    0.7456    0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5072    1.5931    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    1.5920   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    1.3881   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -0.0254   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171   -0.2581   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -1.0483   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -2.3071    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.4503    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -1.4861    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -1.4950    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341   -1.2933    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688   -1.3978   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941    0.2445   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -1.6562    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.7888    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    0.1273    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6698   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -0.6456    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -1.5825   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.4392   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    0.6308   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    1.2493    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    3.0282   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    2.8690   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    2.1902   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.2286   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -1.2821    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.1156   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -1.1616    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -2.6326    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -1.3302   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    2.1361   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.6655   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    2.3576   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.9171   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    2.2270    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.7836    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.9522    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    2.2184    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.9662    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    2.2812    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    1.2852   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.6814   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5751    2.0871   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    1.5679    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -1.2486   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -2.2779    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -2.3735   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -3.2099   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -0.0804    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.4360    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -2.4864    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -1.2427    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.5330    1.1757 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
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      30.527 -14.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.990 -13.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.026 -16.789   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.781 -26.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.385 -18.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.115 -20.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.038 -16.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.545 -15.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.563 -17.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.782 -23.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.448 -24.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.486 -20.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.580 -21.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.448 -19.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.447 -22.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.782 -19.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.781 -21.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.021 -14.364   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.056 -17.933   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.781 -24.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.782 -22.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.580 -19.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.115 -23.724   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.116 -21.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.448 -21.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.447 -23.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.116 -19.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.115 -22.184   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.114 -24.494   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8    9                                                       
CONECT    8    7   18                                                       
CONECT    9    7   19                                                       
CONECT   10   21   11                                                       
CONECT   11   10   23                                                       
CONECT   12   22   13                                                       
CONECT   13   12   24                                                       
CONECT   14   25   16                                                       
CONECT   15   26   17                                                       
CONECT   16   14   27                                                       
CONECT   17   15   28                                                       
CONECT   18    1    2    8                                                  
CONECT   19    3    9   22                                                  
CONECT   20    4   23   26                                                  
CONECT   21   10   24   25                                                  
CONECT   22   12   19   27                                                  
CONECT   23   11   20   28                                                  
CONECT   24   13   21   27                                                  
CONECT   25   14   21   28                                                  
CONECT   26   15   20   29                                                  
CONECT   27    5   16   22   24                                             
CONECT   28    6   17   23   25                                             
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0006838
HETATM    1  C1  UNL     1       8.572  -0.792  -0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.167  -0.751   0.071  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.976  -0.780   1.552  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.126  -0.692  -0.710  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.726  -0.652  -0.140  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.135   0.613  -0.616  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.771   1.013  -0.225  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.526   2.365  -0.879  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.711   0.033  -0.500  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.879  -1.259   0.219  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.487  -1.551   0.854  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.416  -0.844  -0.147  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.790  -0.614   0.370  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.433   0.405  -0.187  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.847   1.145  -1.331  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.354   1.267  -1.304  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.324   0.475  -0.219  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.165   1.137   1.132  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.759   0.746   0.402  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.507   1.593   1.640  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.500   1.592  -0.586  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.989   1.388  -0.415  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.279  -0.025  -0.777  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.317  -0.258  -1.366  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.272  -1.048  -0.387  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.991  -2.307   0.042  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.537  -0.450   0.822  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.796  -1.486   1.568  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.316  -1.495   1.411  1.00  0.00           C  
HETATM   30  H1  UNL     1       9.234  -1.293   0.299  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.569  -1.398  -1.389  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.894   0.245  -0.653  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.344  -1.656   1.835  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.952  -0.789   2.062  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.426   0.127   1.922  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.223  -0.670  -1.772  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.828  -0.646   0.944  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.275  -1.582  -0.563  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.849   1.439  -0.277  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.241   0.631  -1.760  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.803   1.249   0.881  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.909   3.028  -0.247  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.511   2.869  -0.940  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.177   2.190  -1.892  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.740  -0.229  -1.601  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.562  -1.282   1.058  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.115  -2.116  -0.460  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.411  -1.162   1.861  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.315  -2.633   0.750  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.401  -1.330  -1.125  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.372   2.136  -1.361  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.128   0.665  -2.314  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.133   2.358  -1.273  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.111   0.917  -2.273  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.012   2.227   0.980  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.731   0.784   1.680  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.020   0.952   1.811  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.399   2.218   1.897  1.00  0.00           H  
HETATM   59  H30 UNL     1      -3.298   0.966   2.530  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.660   2.281   1.503  1.00  0.00           H  
HETATM   61  H32 UNL     1      -4.267   1.285  -1.644  1.00  0.00           H  
HETATM   62  H33 UNL     1      -4.310   2.681  -0.448  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.575   2.087  -1.047  1.00  0.00           H  
HETATM   64  H35 UNL     1      -6.225   1.568   0.651  1.00  0.00           H  
HETATM   65  H36 UNL     1      -4.554  -1.249  -1.211  1.00  0.00           H  
HETATM   66  H37 UNL     1      -6.289  -2.278   1.111  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.949  -2.373  -0.542  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.397  -3.210  -0.213  1.00  0.00           H  
HETATM   69  H40 UNL     1      -5.370  -0.080   1.486  1.00  0.00           H  
HETATM   70  H41 UNL     1      -4.019  -1.436   2.675  1.00  0.00           H  
HETATM   71  H42 UNL     1      -4.178  -2.486   1.260  1.00  0.00           H  
HETATM   72  H43 UNL     1      -1.796  -1.243   2.372  1.00  0.00           H  
HETATM   73  H44 UNL     1      -1.932  -2.533   1.176  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   17   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   17   50
CONECT   13   14   14   29
CONECT   14   15   19
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18
CONECT   18   55   56   57
CONECT   19   20   21   27
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   24   25
CONECT   25   26   27   65
CONECT   26   66   67   68
CONECT   27   28   69
CONECT   28   29   70   71
CONECT   29   72   73
END

HMDB0006838
     RDKit          3D
3-Keto-4-methylzymosterol
 73 76  0  0  0  0  0  0  0  0999 V2000
    8.5725   -0.7923   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -0.7510    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757   -0.7799    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -0.6920   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.6523   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    0.6133   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.0125   -0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5262    2.3654   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.0333   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.2587    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.5512    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.8438   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.6140    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    0.4054   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.1450   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    1.2666   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.4754   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1649    1.1373    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    0.7456    0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5072    1.5931    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    1.5920   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    1.3881   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -0.0254   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171   -0.2581   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -1.0483   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -2.3071    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.4503    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -1.4861    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -1.4950    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341   -1.2933    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688   -1.3978   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941    0.2445   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -1.6562    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.7888    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    0.1273    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6698   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -0.6456    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -1.5825   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.4392   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    0.6308   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    1.2493    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    3.0282   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    2.8690   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    2.1902   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.2286   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -1.2821    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.1156   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -1.1616    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -2.6326    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -1.3302   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    2.1361   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.6655   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    2.3576   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.9171   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    2.2270    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.7836    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.9522    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    2.2184    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.9662    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    2.2812    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    1.2852   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    2.6814   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5751    2.0871   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    1.5679    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -1.2486   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -2.2779    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -2.3735   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -3.2099   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -0.0804    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.4360    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -2.4864    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -1.2427    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.5330    1.1757 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
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5a)-4-Methylcholesta-8,24-dien-3-one	HMDB
(5alpha)-4-Methylcholesta-8,24-dien-3-one	HMDB
3-Dehydro-4-methylzymosterol	HMDB
4-Methyl-5a-cholesta-8,24-dien-3-one	HMDB
4-Methyl-5alpha-cholesta-8,24-dien-3-one	HMDB

Chemical Formula

C₂₈H₄₄O

Average Molecular Weight

396.6484

Monoisotopic Molecular Weight

396.33921603

IUPAC Name

(2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

Traditional Name

(2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3

InChI Identifier

InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23?,24?,27-,28+/m1/s1

InChI Key

DBPZYKHQDWKORQ-JQDPPCHWSA-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
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

Not Available

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0006838)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0006838)
Cell membrane (HMDB: HMDB0006838)

Biofluid or Excreta

Urine (HMDB: HMDB0006838)

Tissue substructure

Cellular substructure

Extracellular (HMDB: HMDB0006838)
Membrane (HMDB: HMDB0006838)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006838)

Source

Endogenous

Endogenous (HMDB: HMDB0006838)

Plant

Animal

Animal (HMDB: HMDB0006838)

Exogenous

Food

Food (HMDB: HMDB0006838)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroid Biosynthesis (HMDB: HMDB0006838)
Steroid Biosynthesis (PathBank: SMP0002381)
Cholesterol Biosynthesis and Metabolism CE(14:0) (PathBank: SMP0002435)
Cholesterol Biosynthesis and Metabolism CE(10:0) (PathBank: SMP0002436)
Cholesterol Biosynthesis and Metabolism CE(12:0) (PathBank: SMP0002438)
Cholesterol Biosynthesis and Metabolism CE(16:0) (PathBank: SMP0002440)
Cholesterol Biosynthesis and Metabolism CE(18:0) (PathBank: SMP0002441)
Cholesterol Biosynthesis and Metabolism (PathBank: SMP0070041)
Bloch Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121057)

Alendronate Action Pathway (HMDB: HMDB0006838)

Disease pathway

Smith-Lemli-Opitz Syndrome (SLOS) (PathBank: SMP0000389)
CHILD Syndrome (PathBank: SMP0000387)
Desmosterolosis (PathBank: SMP0000386)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (PathBank: SMP0000388)
Lysosomal Acid Lipase Deficiency (Wolman Disease) (PathBank: SMP0000319)
Hypercholesterolemia (PathBank: SMP0000209)
Cholesteryl Ester Storage Disease (PathBank: SMP0000508)
Hyper-IgD Syndrome (PathBank: SMP0000509)
Mevalonic Aciduria (PathBank: SMP0000510)
Wolman Disease (PathBank: SMP0000511)

Drug action pathway

Ibandronate Action Pathway (PathBank: SMP0000079)
Simvastatin Action Pathway (PathBank: SMP0000082)
Pravastatin Action Pathway (PathBank: SMP0000089)
Rosuvastatin Action Pathway (PathBank: SMP0000092)
Alendronate Action Pathway (PathBank: SMP0000095)
Lovastatin Action Pathway (PathBank: SMP0000099)
Zoledronate Action Pathway (PathBank: SMP0000107)
Cerivastatin Action Pathway (PathBank: SMP0000111)
Risedronate Action Pathway (PathBank: SMP0000112)
Pamidronate Action Pathway (PathBank: SMP0000117)
Fluvastatin Action Pathway (PathBank: SMP0000119)
Atorvastatin Action Pathway (PathBank: SMP0000131)

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006838)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006838)

Cellular process

Cell signaling (HMDB: HMDB0006838)

Multicellular process

Inflammatory response (HMDB: HMDB0006838)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006838)

Molecular messenger

Signaling molecule (HMDB: HMDB0006838)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006838)

Emulsifier (HMDB: HMDB0006838)

Physical Properties

State

Solid

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	0.00056 g/L	ALOGPS
logP	7.22	ALOGPS
logP	7.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.83	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	124.75 m³·mol⁻¹	ChemAxon
Polarizability	50.26 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]+	196.982	31661259
DarkChem	[M-H]-	191.039	31661259
DeepCCS	[M-2H]-	233.781	30932474
DeepCCS	[M+Na]+	209.261	30932474
AllCCS	[M+H]+	206.1	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.6	32859911
AllCCS	[M-H]-	208.9	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	212.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Keto-4-methylzymosterol	C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3	3072.5	Standard polar	33892256
3-Keto-4-methylzymosterol	C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3	3181.6	Standard non polar	33892256
3-Keto-4-methylzymosterol	C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3	3281.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Keto-4-methylzymosterol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3	3298.8	Semi standard non polar	33892256
3-Keto-4-methylzymosterol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3	3178.0	Standard non polar	33892256
3-Keto-4-methylzymosterol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3	3427.5	Standard polar	33892256
3-Keto-4-methylzymosterol,1TMS,isomer #2	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3	3265.7	Semi standard non polar	33892256
3-Keto-4-methylzymosterol,1TMS,isomer #2	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3	3131.0	Standard non polar	33892256
3-Keto-4-methylzymosterol,1TMS,isomer #2	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3	3416.1	Standard polar	33892256
3-Keto-4-methylzymosterol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3	3505.4	Semi standard non polar	33892256
3-Keto-4-methylzymosterol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3	3423.3	Standard non polar	33892256
3-Keto-4-methylzymosterol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3	3552.0	Standard polar	33892256
3-Keto-4-methylzymosterol,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3	3500.5	Semi standard non polar	33892256
3-Keto-4-methylzymosterol,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3	3302.0	Standard non polar	33892256
3-Keto-4-methylzymosterol,1TBDMS,isomer #2	CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3	3539.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Keto-4-methylzymosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-02au-2019000000-5173500b11e18ce35b3b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Keto-4-methylzymosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Keto-4-methylzymosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 10V, Positive-QTOF	splash10-0002-0009000000-00d160bd3605d4c8b846	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 20V, Positive-QTOF	splash10-00pv-1119000000-e5a9171fb6049ee63431	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 40V, Positive-QTOF	splash10-015i-2119000000-6b021eb86e51393d9798	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 10V, Negative-QTOF	splash10-0002-0009000000-e91a27c7e4df70239c24	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 20V, Negative-QTOF	splash10-0002-0009000000-766b7ce92b3bc6de20e7	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 40V, Negative-QTOF	splash10-01t9-3009000000-b4ba7e91fae9c3e7a4ba	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 10V, Positive-QTOF	splash10-002b-0019000000-f87374bf70bdfa4a699f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 20V, Positive-QTOF	splash10-0ap0-3259000000-e97d8860c45e22b2a89d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 40V, Positive-QTOF	splash10-0a4i-6951000000-99c4649de525703330a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 10V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 20V, Negative-QTOF	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Keto-4-methylzymosterol 40V, Negative-QTOF	splash10-0007-0009000000-3e9131f464f27a3024a5	2021-09-24	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

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroid Biosynthesis
Smith-Lemli-Opitz Syndrome (SLOS)		Not Available
CHILD Syndrome		Not Available
Desmosterolosis		Not Available
Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)		Not Available

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

FDB024112

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15816

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477900

PDB ID

Not Available

ChEBI ID

505093

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

Enzymes

Enzyme Details

1. Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating

General function:: Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:: Not Available
Gene Name:: NSDHL
Uniprot ID:: Q15738
Molecular weight:: 41899.99

Reactions

4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol + NADP → 3-Keto-4-methylzymosterol + NADPH + Hydrogen Ion + Carbon dioxide	details

Enzyme Details

2. 3-keto-steroid reductase

General function:: Involved in oxidoreductase activity
Specific function:: Responsible for the reduction of the keto group on the C-3 of sterols.
Gene Name:: HSD17B7
Uniprot ID:: P56937
Molecular weight:: 38205.77

Reactions

3-Keto-4-methylzymosterol + NADPH + Hydrogen Ion → 4alpha-Methylzymosterol + NADP	details

Showing metabocard for 3-Keto-4-methylzymosterol (HMDB0006838)

MOL for HMDB0006838 (3-Keto-4-methylzymosterol)

3D MOL for HMDB0006838 (3-Keto-4-methylzymosterol)

3D SDF for HMDB0006838 (3-Keto-4-methylzymosterol)

3D-SDF for HMDB0006838 (3-Keto-4-methylzymosterol)

PDB for HMDB0006838 (3-Keto-4-methylzymosterol)

3D PDB for HMDB0006838 (3-Keto-4-methylzymosterol)

SMILES for HMDB0006838 (3-Keto-4-methylzymosterol)

INCHI for HMDB0006838 (3-Keto-4-methylzymosterol)

Structure for HMDB0006838 (3-Keto-4-methylzymosterol)

3D Structure for HMDB0006838 (3-Keto-4-methylzymosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions