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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:09:29 UTC

Update Date

2021-09-26 23:02:45 UTC

HMDB ID

HMDB0250994

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Demethylzeylasteral

Description

SCHEMBL612405 belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on SCHEMBL612405. This compound has been identified in human blood as reported by (PMID: 31557052 ). Demethylzeylasteral is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Demethylzeylasteral is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004151519202D          

 35 39  0  0  0  0            999 V2000
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -3.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -4.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 15 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0250994
     RDKit          3D
Demethylzeylasteral
 71 75  0  0  0  0  0  0  0  0999 V2000
    4.5481   -0.0830   -1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -0.2147   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.3034    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3375   -1.6665   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.6844    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -1.3879    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -2.6135   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3558   -0.2537    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3856    2.0947    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.8343    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.8404    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    2.0458    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    3.0533    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    1.0568   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0056   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.9413   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -0.8340   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -1.7544   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2532    2.0977   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.1590   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    0.6079    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3774   -1.7974   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477   -2.5330   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7274    2.0503   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    2.5415    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5435    0.8003    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.5555   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
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 33 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
M  END

  Mrv1533004151519202D          

 35 39  0  0  0  0            999 V2000
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250994

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C)(CC1C1(C)CCC3(C)C4=CC(O)=C(O)C(C=O)=C4C(=O)C=C3C1(C)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)

> <INCHI_KEY>
ZDZSFWLPCFRASW-UHFFFAOYSA-N

> <FORMULA>
C29H36O6

> <MOLECULAR_WEIGHT>
480.601

> <EXACT_MASS>
480.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.10140910273427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.967958190000001

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.448769752936897

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.424346020321427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.351216118520543

> <JCHEM_POLAR_SURFACE_AREA>
111.90000000000002

> <JCHEM_REFRACTIVITY>
133.83149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250994
     RDKit          3D
Demethylzeylasteral
 71 75  0  0  0  0  0  0  0  0999 V2000
    4.5481   -0.0830   -1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -0.2147   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.3034    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646   -0.4208    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    1.6241   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.6665   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.6844    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -1.3879    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -2.6135   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -1.3751    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.2537    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    0.7452    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.0947    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.8343    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.8404    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    2.0458    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    3.0533    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    1.0568   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0056   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.9413   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -0.8340   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -1.7544   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133    0.2283   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3303    0.3645   -1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    1.2101   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    2.2726   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556    3.2435    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.2765    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.5291    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -0.6004   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.3887   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.6494   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    2.0977   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.1590   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    0.6079    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.1260   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.0360   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    0.7059   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    2.3140    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -2.1376    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.2199   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -1.0428    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -2.7261    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -3.0214    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -2.3131   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -3.4237   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -1.4665    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -2.3694    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.2329    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -0.6597    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.0451    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    2.0287    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    2.9579    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    2.6423    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.7974   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477   -2.5330   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7879   -0.2702   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3841    2.2531   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -1.2052    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -2.1693    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -2.1580    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.5130   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -1.6609   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    0.1300   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.3379   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    2.0503   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    2.5415    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.6607   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.5307   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.8003    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.5555   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35  2  1  0
 34  8  1  0
 32 12  1  0
 28 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 20 55  1  0
 22 56  1  0
 24 57  1  0
 26 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.806   0.151   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.116  -1.183   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.656  -1.183   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.116  -6.517   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.280  -7.227   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.653  -7.690   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   33                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10   11   29                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   28                                             
CONECT   14   13                                                            
CONECT   15   13   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   13   19                                                  
CONECT   29   15    9   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    2                                                       
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0250994
HETATM    1  C1  UNL     1       4.548  -0.083  -1.994  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.475  -0.215  -0.508  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.719   0.303   0.112  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.465  -0.421   0.818  1.00  0.00           O  
HETATM    5  O2  UNL     1       6.084   1.624  -0.082  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.337  -1.667  -0.101  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.519  -1.684   1.140  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.060  -1.388   0.729  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.671  -2.614  -0.087  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.262  -1.375   1.969  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.356  -0.254   2.236  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.065   0.745   1.203  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.386   2.095   1.898  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.386   0.834   0.806  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.142   1.840   1.168  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.552   2.046   0.828  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.139   3.053   1.262  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.190   1.057  -0.002  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.397   0.006  -0.395  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.939  -0.941  -1.250  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.241  -0.834  -1.694  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.827  -1.754  -2.549  1.00  0.00           O  
HETATM   23  C19 UNL     1      -6.013   0.228  -1.282  1.00  0.00           C  
HETATM   24  O5  UNL     1      -7.330   0.364  -1.711  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.492   1.210  -0.413  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.341   2.273  -0.025  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.156   3.244   0.710  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.014  -0.276   0.048  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.201  -1.529   0.920  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.178  -0.600  -1.163  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.095   0.389  -1.303  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.793   0.649  -0.105  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.253   2.098  -0.425  1.00  0.00           C  
HETATM   34  C28 UNL     1       2.028  -0.159  -0.124  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.317   0.608   0.086  1.00  0.00           C  
HETATM   36  H1  UNL     1       5.595   0.126  -2.299  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.253  -1.036  -2.445  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.841   0.706  -2.360  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.543   2.314   0.454  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.312  -2.138   0.108  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.817  -2.220  -0.893  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.856  -1.043   1.950  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.460  -2.726   1.575  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.723  -3.021   0.308  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.458  -2.313  -1.151  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.428  -3.424  -0.049  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.976  -1.467   2.859  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.716  -2.369   2.075  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.758   0.233   3.206  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.625  -0.660   2.636  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.461   2.045   2.250  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.157   2.029   2.891  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.153   2.958   1.304  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.731   2.642   1.798  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.377  -1.797  -1.606  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.248  -2.533  -2.846  1.00  0.00           H  
HETATM   57  H22 UNL     1      -7.788  -0.270  -2.321  1.00  0.00           H  
HETATM   58  H23 UNL     1      -7.384   2.253  -0.451  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.730  -1.205   1.826  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.979  -2.169   0.379  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.343  -2.158   1.004  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.792  -0.513  -2.112  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.847  -1.661  -1.177  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.595   0.130  -2.158  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.591   1.338  -1.682  1.00  0.00           H  
HETATM   66  H31 UNL     1       1.727   2.050  -1.452  1.00  0.00           H  
HETATM   67  H32 UNL     1       1.862   2.541   0.336  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.295   2.661  -0.648  1.00  0.00           H  
HETATM   69  H34 UNL     1       2.134  -0.531  -1.194  1.00  0.00           H  
HETATM   70  H35 UNL     1       3.543   0.800   1.144  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.381   1.555  -0.480  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    6   35
CONECT    3    4    4    5
CONECT    5   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   10   34
CONECT    9   44   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   32
CONECT   13   51   52   53
CONECT   14   15   15   28
CONECT   15   16   54
CONECT   16   17   17   18
CONECT   18   19   19   25
CONECT   19   20   28
CONECT   20   21   21   55
CONECT   21   22   23
CONECT   22   56
CONECT   23   24   25   25
CONECT   24   57
CONECT   25   26
CONECT   26   27   27   58
CONECT   28   29   30
CONECT   29   59   60   61
CONECT   30   31   62   63
CONECT   31   32   64   65
CONECT   32   33   34
CONECT   33   66   67   68
CONECT   34   35   69
CONECT   35   70   71
END

HMDB0250994
     RDKit          3D
Demethylzeylasteral
 71 75  0  0  0  0  0  0  0  0999 V2000
    4.5481   -0.0830   -1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -0.2147   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.3034    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646   -0.4208    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    1.6241   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -1.6665   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -1.6844    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -1.3879    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -2.6135   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -1.3751    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.2537    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    0.7452    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.0947    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.8343    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.8404    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    2.0458    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    3.0533    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    1.0568   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.0056   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.9413   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406   -0.8340   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273   -1.7544   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133    0.2283   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3303    0.3645   -1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    1.2101   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    2.2726   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556    3.2435    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.2765    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.5291    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -0.6004   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.3887   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.6494   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    2.0977   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.1590   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    0.6079    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.1260   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.0360   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    0.7059   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    2.3140    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -2.1376    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.2199   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -1.0428    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -2.7261    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -3.0214    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -2.3131   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -3.4237   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -1.4665    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -2.3694    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.2329    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -0.6597    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.0451    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    2.0287    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    2.9579    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    2.6423    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.7974   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477   -2.5330   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7879   -0.2702   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3841    2.2531   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -1.2052    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -2.1693    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -2.1580    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.5130   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -1.6609   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    0.1300   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.3379   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    2.0503   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    2.5415    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.6607   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.5307   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.8003    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.5555   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35  2  1  0
 34  8  1  0
 32 12  1  0
 28 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 20 55  1  0
 22 56  1  0
 24 57  1  0
 26 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate	Generator

Chemical Formula

C₂₉H₃₆O₆

Average Molecular Weight

480.601

Monoisotopic Molecular Weight

480.251188879

IUPAC Name

9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid

Traditional Name

9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC(C)(CC1C1(C)CCC3(C)C4=CC(O)=C(O)C(C=O)=C4C(=O)C=C3C1(C)CC2)C(O)=O

InChI Identifier

InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)

InChI Key

ZDZSFWLPCFRASW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl-aldehyde
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	5.97	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.83 m³·mol⁻¹	ChemAxon
Polarizability	53.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	246.793	30932474
DeepCCS	[M+Na]+	222.219	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demethylzeylasteral	CC12CCC(C)(CC1C1(C)CCC3(C)C4=CC(O)=C(O)C(C=O)=C4C(=O)C=C3C1(C)CC2)C(O)=O	4534.5	Standard polar	33892256
Demethylzeylasteral	CC12CCC(C)(CC1C1(C)CCC3(C)C4=CC(O)=C(O)C(C=O)=C4C(=O)C=C3C1(C)CC2)C(O)=O	3646.0	Standard non polar	33892256
Demethylzeylasteral	CC12CCC(C)(CC1C1(C)CCC3(C)C4=CC(O)=C(O)C(C=O)=C4C(=O)C=C3C1(C)CC2)C(O)=O	4383.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0115900000-0e3afccf97bce03a252a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylzeylasteral GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - Demethylzeylasteral 10V, Positive-QTOF	splash10-001i-0000900000-d867a17ff5fe9dc67f1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylzeylasteral 20V, Positive-QTOF	splash10-053i-0013900000-55d54c82a7c8b5f868b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylzeylasteral 40V, Positive-QTOF	splash10-001i-1429100000-ae21765a39d6e4ee54e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylzeylasteral 10V, Negative-QTOF	splash10-004r-0000900000-343adba105e385257ffe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylzeylasteral 20V, Negative-QTOF	splash10-0a4i-0000900000-5d9b31867a512aa34e04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylzeylasteral 40V, Negative-QTOF	splash10-05di-1008900000-62240900d70df85e0856	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4247549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5070778

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Demethylzeylasteral (HMDB0250994)

MOL for HMDB0250994 (Demethylzeylasteral)

3D MOL for HMDB0250994 (Demethylzeylasteral)

3D SDF for HMDB0250994 (Demethylzeylasteral)

3D-SDF for HMDB0250994 (Demethylzeylasteral)

PDB for HMDB0250994 (Demethylzeylasteral)

3D PDB for HMDB0250994 (Demethylzeylasteral)

SMILES for HMDB0250994 (Demethylzeylasteral)

INCHI for HMDB0250994 (Demethylzeylasteral)

Structure for HMDB0250994 (Demethylzeylasteral)

3D Structure for HMDB0250994 (Demethylzeylasteral)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra