MiMeDB: Showing metabocard for 3-Keto-4-methylzymosterol (MMDBc0047798)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:13 UTC

Update Date

2022-09-01 01:59:14 UTC

Metabolite ID

MMDBc0047798

Metabolite Identification

Common Name

3-Keto-4-methylzymosterol

Description

3-Keto-4-methylzymosterol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 3-Keto-4-methylzymosterol is an extremely weak basic (essentially neutral) compound (based on its pKa).

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>
MMDBc0047798

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₂₈H₄₄O

Average Mass

396.6484

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02au-2019000000-5173500b11e18ce35b3b	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-00d160bd3605d4c8b846	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00pv-1119000000-e5a9171fb6049ee63431	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-2119000000-6b021eb86e51393d9798	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-e91a27c7e4df70239c24	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-766b7ce92b3bc6de20e7	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-3009000000-b4ba7e91fae9c3e7a4ba	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0019000000-f87374bf70bdfa4a699f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ap0-3259000000-e97d8860c45e22b2a89d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6951000000-99c4649de525703330a7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-0009000000-3e9131f464f27a3024a5	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191934	Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating	Unknown	Q15738	Homo sapiens
MMDBp0192468	3-keto-steroid reductase	Unknown	P56937	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Bloch Pathway (Cholesterol Biosynthesis)

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000436	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	NAD(P) dependent steroid dehydrogenase-like	VMH	10710235 14506130
MMDBr0000437	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	NAD(P) dependent steroid dehydrogenase-like	VMH	12829805
MMDBr0000440	3-Keto-4-methylzymosterol	zymosterol intermediate 2	NAD(P) dependent steroid dehydrogenase-like	VMH	30371894
MMDBr0000441	3-Keto-4-methylzymosterol	zymosterol intermediate 2	methylsterol monooxygenase 1	VMH	30371894
MMDBr0002857	3-Keto-4-methylzymosterol	4alpha-methylzymosterol	hydroxysteroid (17-beta) dehydrogenase 7	VMH	10544267 12732193 12829805
MMDBr0009533	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	MAGE family member A2B	VMH; KEGG	30371894
MMDBr0009534	4beta-methylzymosterol-4alpha-carboxylic acid	3-Keto-4-methylzymosterol	NAD(P) dependent steroid dehydrogenase-like	VMH	30371894
MMDBr0010832	3-Keto-4-methylzymosterol	4alpha-methylzymosterol	hydroxysteroid (17-beta) dehydrogenase 7	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006838

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

References

Synthesis Reference

Not Available

General References

Marijanovic Z, Laubner D, Moller G, Gege C, Husen B, Adamski J, Breitling R: Closing the gap: identification of human 3-ketosteroid reductase, the last unknown enzyme of mammalian cholesterol biosynthesis. Mol Endocrinol. 2003 Sep;17(9):1715-25. doi: 10.1210/me.2002-0436. Epub 2003 Jun 26. [PubMed:12829805 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-Keto-4-methylzymosterol (MMDBc0047798)

MOL for #<Metabolite:0x00007fdb0da72908>

3D MOL for #<Metabolite:0x00007fdb0da72908>

3D SDF for #<Metabolite:0x00007fdb0da72908>

3D-SDF for #<Metabolite:0x00007fdb0da72908>

PDB for #<Metabolite:0x00007fdb0da72908>

3D PDB for #<Metabolite:0x00007fdb0da72908>

SMILES for #<Metabolite:0x00007fdb0da72908>

INCHI for #<Metabolite:0x00007fdb0da72908>

Structure for #<Metabolite:0x00007fdb0da72908>

3D Structure for #<Metabolite:0x00007fdb0da72908>