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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:47:13 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mepitiostane

Description

Mepitiostane belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review a small amount of articles have been published on Mepitiostane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mepitiostane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mepitiostane 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

  Mrv1652309112115472D          

 28 33  0  0  0  0            999 V2000
    5.6126   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9066    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.1079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    0.5001    0.0000 C   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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END

HMDB0254455
     RDKit          3D
mepitiostane
 68 73  0  0  0  0  0  0  0  0999 V2000
   -4.3088   -1.8952    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -0.6297    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    0.4509    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.7429    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.0725   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.6750   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.6017   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.0085    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.8922    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5510   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.7535   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.5987    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    0.4233   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -0.6440    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -2.2244   -0.1853 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.7015    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.7443    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.6720    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.1755   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -0.4174    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.6386    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.4038   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -0.2906    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.6082    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    0.7387   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    0.9153   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    1.4511    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.6464    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -2.5113    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -2.2891   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -2.2764    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.0251   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -0.0058   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    1.2865   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    2.6319   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    1.7320   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.6454    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.6358    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    2.5995   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    1.0091   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    1.9504   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    2.6915    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.8492    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.2240   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.4286    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -0.3271    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -2.1608    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.7389    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -1.7656    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.4843   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.1466   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.3557   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.4267    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -2.1847    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -2.4279   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.2634   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -2.3278   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.6987    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.1201    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.1309    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    0.0107   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    1.7263   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -0.0152   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028    1.6589   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    0.7305    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627    2.4450    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    1.5459    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    2.5492    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  3  1  0
 23  5  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
 16 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
M  END

  Mrv1652309112115472D          

 28 33  0  0  0  0            999 V2000
    5.6126   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9066    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.1079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    0.5001    0.0000 C   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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254455

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCCC1)OC1CCC2C3CCC4CC5SC5CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3

> <INCHI_KEY>
IVDYZAAPOLNZKG-UHFFFAOYSA-N

> <FORMULA>
C25H40O2S

> <MOLECULAR_WEIGHT>
404.65

> <EXACT_MASS>
404.274901702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.6264152818782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(1-methoxycyclopentyl)oxy]-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.8124354459999985

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.035677689943175

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
116.3163

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(1-methoxycyclopentyl)oxy]-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254455
     RDKit          3D
mepitiostane
 68 73  0  0  0  0  0  0  0  0999 V2000
   -4.3088   -1.8952    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -0.6297    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    0.4509    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.7429    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.0725   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.6750   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.6017   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.0085    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.8922    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5510   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.7535   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.5987    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    0.4233   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -0.6440    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -2.2244   -0.1853 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.7015    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.7443    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.6720    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.1755   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -0.4174    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.6386    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.4038   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -0.2906    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.6082    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    0.7387   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    0.9153   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    1.4511    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.6464    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -2.5113    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -2.2891   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -2.2764    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.0251   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -0.0058   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    1.2865   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    2.6319   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    1.7320   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.6454    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.6358    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    2.5995   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    1.0091   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    1.9504   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    2.6915    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.8492    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.2240   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.4286    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -0.3271    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -2.1608    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.7389    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -1.7656    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.4843   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.1466   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.3557   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.4267    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -2.1847    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -2.4279   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.2634   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -2.3278   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.6987    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.1201    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.1309    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    0.0107   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    1.7263   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -0.0152   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028    1.6589   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    0.7305    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627    2.4450    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    1.5459    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    2.5492    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  3  1  0
 23  5  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
 16 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.477  -0.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.905   1.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.831   0.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.339   0.555   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.920   2.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.994   3.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.486   2.763   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.766   3.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.976   2.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.444   1.221   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.300  -0.059   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.837   0.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.319   0.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.175  -0.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.223  -2.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.778  -1.496   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.575   1.560   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.759   2.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.575   4.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.082   5.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.008   3.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.427   2.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.353   1.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.860   1.690   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.441   3.172   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.515   4.276   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       1.367   2.068   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       5.846   0.933   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   12   18                                                       
CONECT   18   17                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21    5   23   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   24                                                       
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

COMPND    HMDB0254455
HETATM    1  C1  UNL     1      -4.309  -1.895   0.629  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.589  -0.630   0.878  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.237   0.451   0.213  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.929   0.743   0.059  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.075  -0.072  -0.578  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.539   0.675  -1.795  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.502   1.602  -1.207  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.020   1.008   0.070  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.456   0.892   0.229  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.218   1.551  -0.937  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.654   1.754  -0.492  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.198   0.599   0.296  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.640   0.423  -0.127  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.270  -0.644   0.664  1.00  0.00           C  
HETATM   15  S1  UNL     1       6.504  -2.224  -0.185  1.00  0.00           S  
HETATM   16  C13 UNL     1       5.446  -1.701   1.210  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.012  -1.744   0.983  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.423  -0.672   0.101  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.455  -1.175  -1.305  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.997  -0.417   0.621  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.207  -1.639   0.331  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.041  -1.404  -0.477  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.783  -0.291   0.180  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.125  -0.608   1.612  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.053   0.739  -1.045  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.457   0.915  -0.567  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.279   1.451   0.828  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.799   1.646   1.046  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.856  -2.511   1.435  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.755  -2.289  -0.321  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.274  -2.276   0.754  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.464  -1.025  -0.984  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.128  -0.006  -2.556  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.308   1.287  -2.277  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.951   2.632  -1.080  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.262   1.732  -1.992  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.491   1.645   0.888  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.730   1.636   1.050  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.795   2.599  -0.984  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.157   1.009  -1.863  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.237   1.950  -1.426  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.766   2.692   0.119  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.196   0.849   1.365  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.764   0.224  -1.197  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.126   1.429   0.049  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.190  -0.327   1.234  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.804  -2.161   2.179  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.737  -2.739   0.520  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.476  -1.766   1.977  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.026  -0.484  -1.993  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.029  -2.147  -1.398  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.499  -1.356  -1.784  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.154  -0.427   1.748  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.853  -2.185   1.261  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.793  -2.428  -0.209  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.116  -1.263  -1.540  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.685  -2.328  -0.377  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.163  -1.699   1.739  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.077  -0.120   1.872  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.340  -0.131   2.242  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.906   0.011  -1.831  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.698   1.726  -1.409  1.00  0.00           H  
HETATM   63  H35 UNL     1      -7.058  -0.015  -0.605  1.00  0.00           H  
HETATM   64  H36 UNL     1      -7.003   1.659  -1.188  1.00  0.00           H  
HETATM   65  H37 UNL     1      -6.644   0.730   1.598  1.00  0.00           H  
HETATM   66  H38 UNL     1      -6.763   2.445   0.917  1.00  0.00           H  
HETATM   67  H39 UNL     1      -4.491   1.546   2.091  1.00  0.00           H  
HETATM   68  H40 UNL     1      -4.400   2.549   0.541  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   25   28
CONECT    4    5
CONECT    5    6   23   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   23   37
CONECT    9   10   20   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   18   43
CONECT   13   14   44   45
CONECT   14   15   16   46
CONECT   15   16
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   20
CONECT   19   50   51   52
CONECT   20   21   53
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   24
CONECT   24   58   59   60
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   67   68
END

HMDB0254455
     RDKit          3D
mepitiostane
 68 73  0  0  0  0  0  0  0  0999 V2000
   -4.3088   -1.8952    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -0.6297    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    0.4509    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.7429    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.0725   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    0.6750   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.6017   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.0085    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.8922    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5510   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.7535   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.5987    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    0.4233   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -0.6440    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -2.2244   -0.1853 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.7015    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.7443    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.6720    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.1755   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -0.4174    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.6386    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.4038   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -0.2906    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.6082    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    0.7387   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    0.9153   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    1.4511    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.6464    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -2.5113    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -2.2891   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -2.2764    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.0251   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -0.0058   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    1.2865   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    2.6319   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    1.7320   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.6454    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.6358    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    2.5995   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    1.0091   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    1.9504   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    2.6915    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.8492    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.2240   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    1.4286    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -0.3271    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -2.1608    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -2.7389    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -1.7656    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.4843   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -2.1466   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.3557   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.4267    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -2.1847    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -2.4279   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.2634   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -2.3278   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.6987    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.1201    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.1309    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    0.0107   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    1.7263   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -0.0152   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028    1.6589   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    0.7305    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627    2.4450    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    1.5459    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    2.5492    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  3  1  0
 23  5  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
 16 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀O₂S

Average Molecular Weight

404.65

Monoisotopic Molecular Weight

404.274901702

IUPAC Name

15-[(1-methoxycyclopentyl)oxy]-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane

Traditional Name

15-[(1-methoxycyclopentyl)oxy]-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane

CAS Registry Number

Not Available

SMILES

COC1(CCCC1)OC1CCC2C3CCC4CC5SC5CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3

InChI Key

IVDYZAAPOLNZKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

Estrane-skeleton
Ketal
Thiepane
Organoheterocyclic compound
Dialkylthioether
Thioether
Thiirane
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.18	ALOGPS
logP	5.81	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.32 m³·mol⁻¹	ChemAxon
Polarizability	48.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.644	30932474
DeepCCS	[M+Na]+	201.992	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
mepitiostane	COC1(CCCC1)OC1CCC2C3CCC4CC5SC5CC4(C)C3CCC12C	3565.2	Standard polar	33892256
mepitiostane	COC1(CCCC1)OC1CCC2C3CCC4CC5SC5CC4(C)C3CCC12C	3156.1	Standard non polar	33892256
mepitiostane	COC1(CCCC1)OC1CCC2C3CCC4CC5SC5CC4(C)C3CCC12C	3246.5	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 - Mepitiostane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bj-5269000000-f27562c52c1b411495f9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mepitiostane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepitiostane 10V, Positive-QTOF	splash10-0a4r-0059200000-8a815e85efce14cdbf85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepitiostane 20V, Positive-QTOF	splash10-059i-5279300000-096282d0288515dafd29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepitiostane 40V, Positive-QTOF	splash10-0a4r-5911000000-c4ae97a4d202fd36c11a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepitiostane 10V, Negative-QTOF	splash10-0udi-0000900000-1612b476ab068fffe0cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepitiostane 20V, Negative-QTOF	splash10-0udi-0002900000-e0f6934537313a0f4063	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mepitiostane 40V, Negative-QTOF	splash10-0uea-9002400000-b6b15e21bd73fd70d481	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

3921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mepitiostane

METLIN ID

Not Available

PubChem Compound

4061

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 Mepitiostane (HMDB0254455)

MOL for HMDB0254455 (Mepitiostane)

3D MOL for HMDB0254455 (Mepitiostane)

3D SDF for HMDB0254455 (Mepitiostane)

3D-SDF for HMDB0254455 (Mepitiostane)

PDB for HMDB0254455 (Mepitiostane)

3D PDB for HMDB0254455 (Mepitiostane)

SMILES for HMDB0254455 (Mepitiostane)

INCHI for HMDB0254455 (Mepitiostane)

Structure for HMDB0254455 (Mepitiostane)

3D Structure for HMDB0254455 (Mepitiostane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra