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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:00:40 UTC

Update Date

2022-11-23 22:29:22 UTC

HMDB ID

HMDB0259986

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zanoterone

Description

Zanoterone 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 Zanoterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zanoterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zanoterone 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

  Mrv1652309122101002D          

 29 33  0  0  0  0            999 V2000
    6.0711    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    1.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    2.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    1.1348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    1.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    0.8337    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  3  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END

HMDB0259986
     RDKit          3D
ZANOTERONE
 61 65  0  0  0  0  0  0  0  0999 V2000
   -6.6146    1.1875   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.4946   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -0.3649   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -1.7100   -0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    0.0444   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.9967   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.9133   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.8930    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    1.2634    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.9215    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.3918    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.5488    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.9709   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    1.0854   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.2897   -1.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359    0.1316   -1.3339 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7747   -0.4651    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    1.5024   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -0.7318   -2.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -0.3748   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.0409   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.2506   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.5078    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -1.9746    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -0.4570   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -1.4630    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.4994    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.1974    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.2257    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.8014   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.9077   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.8131   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801    0.5631   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.7056   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.0350   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.8781    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.6206   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.3609    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.7555    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.2323    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.8644    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.2040    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    2.0484    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    2.2699    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.8462    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960    0.3578    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -1.3190   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -1.1052   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.6371   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -1.1233   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.9899    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -2.2662    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.6372   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.7358   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.4757    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -1.3583    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.9918    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -2.2126   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.0345    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    1.3109    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -0.3946    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  3  1  0
 28  7  1  0
 25  8  1  0
 23 11  1  0
 21 13  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

  Mrv1652309122101002D          

 29 33  0  0  0  0            999 V2000
    6.0711    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    1.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    2.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    1.1348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    1.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    0.8337    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  3  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259986

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC5=NN(C=C5CC34C)S(C)(=O)=O)C1CCC2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3

> <INCHI_KEY>
MHDDZDPNIDVLNK-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O3S

> <MOLECULAR_WEIGHT>
416.58

> <EXACT_MASS>
416.213364072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.390961048967036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-ethynyl-6-methanesulfonyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.493363024666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59493209156327

> <JCHEM_PKA_STRONGEST_BASIC>
1.7530711725149106

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
112.50059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-ethynyl-6-methanesulfonyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259986
     RDKit          3D
ZANOTERONE
 61 65  0  0  0  0  0  0  0  0999 V2000
   -6.6146    1.1875   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.4946   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -0.3649   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -1.7100   -0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    0.0444   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.9967   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.9133   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.8930    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    1.2634    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.9215    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.3918    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.5488    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.9709   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    1.0854   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.2897   -1.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359    0.1316   -1.3339 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7747   -0.4651    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    1.5024   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -0.7318   -2.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -0.3748   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.0409   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.2506   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.5078    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -1.9746    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -0.4570   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -1.4630    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.4994    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.1974    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.2257    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.8014   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.9077   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.8131   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801    0.5631   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.7056   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.0350   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.8781    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.6206   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.3609    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.7555    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.2323    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.8644    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.2040    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    2.0484    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    2.2699    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.8462    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960    0.3578    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -1.3190   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -1.1052   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.6371   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -1.1233   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.9899    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -2.2662    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.6372   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.7358   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.4757    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -1.3583    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.9918    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -2.2126   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.0345    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    1.3109    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -0.3946    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  3  1  0
 28  7  1  0
 25  8  1  0
 23 11  1  0
 21 13  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      11.333   0.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.788   1.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.694   0.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208   1.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.817   2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.911   3.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.396   3.318   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.692   4.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884   3.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.325   1.741   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.687   1.021   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.048   0.301   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.415   0.203   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.519   5.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.034   5.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.939   4.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.331   3.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.237   1.962   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.751   2.368   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.456   1.535   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.263   2.510   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       1.822   3.945   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.360   3.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.454   4.941   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      -0.226   2.118   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      -1.715   1.727   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.617   3.608   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.166   0.629   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.722   1.556   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   17                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   13                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16    5   18   29                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   16                                                       
CONECT   25   21   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   17                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0259986
HETATM    1  C1  UNL     1      -6.615   1.187  -0.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.658   0.495  -0.629  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.502  -0.365  -0.887  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.910  -1.710  -0.942  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.861   0.044  -2.169  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.768   0.997  -1.799  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.624   0.913  -0.303  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.174   0.893   0.034  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.985   1.263   1.460  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.322   0.922   2.057  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.360   0.392   1.143  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.212   1.549   0.633  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.385   0.971  -0.101  1.00  0.00           C  
HETATM   14  N1  UNL     1       4.702   1.085  -0.098  1.00  0.00           N  
HETATM   15  N2  UNL     1       5.240   0.290  -1.008  1.00  0.00           N  
HETATM   16  S1  UNL     1       6.936   0.132  -1.334  1.00  0.00           S  
HETATM   17  C13 UNL     1       7.775  -0.465   0.121  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.511   1.502  -1.655  1.00  0.00           O  
HETATM   19  O3  UNL     1       7.160  -0.732  -2.518  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.248  -0.375  -1.636  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.058   0.041  -1.077  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.621  -0.251  -1.263  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.896  -0.508   0.057  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.217  -1.975   0.389  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.582  -0.457  -0.208  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.307  -1.463   0.632  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.778  -1.499   0.399  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.438  -0.197   0.206  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.207   0.226   1.463  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.473   1.801  -0.273  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.062  -1.908  -1.901  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.445  -0.813  -2.737  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.580   0.563  -2.840  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.806   0.706  -2.309  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.965   2.035  -2.138  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.044   1.878   0.109  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.672   1.621  -0.671  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.236   2.361   1.555  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.797   0.756   2.050  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.204   0.232   2.945  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.738   1.864   2.524  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.083  -0.204   1.781  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.620   2.048   1.530  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.655   2.270   0.046  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.995  -0.846   0.840  1.00  0.00           H  
HETATM   46  H17 UNL     1       8.296   0.358   0.655  1.00  0.00           H  
HETATM   47  H18 UNL     1       8.435  -1.319  -0.105  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.316  -1.105  -2.432  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.142   0.637  -1.741  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.459  -1.123  -1.943  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.343  -1.990   0.481  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.836  -2.266   1.370  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.975  -2.637  -0.440  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.747  -0.736  -1.287  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.906  -2.476   0.331  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.082  -1.358   1.693  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.240  -1.992   1.306  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.008  -2.213  -0.436  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.291   0.034   1.364  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.098   1.311   1.657  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.881  -0.395   2.347  1.00  0.00           H  
CONECT    1    2    2    2   30
CONECT    2    3
CONECT    3    4    5   28
CONECT    4   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   28   36
CONECT    8    9   25   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   23   42
CONECT   12   13   43   44
CONECT   13   14   14   21
CONECT   14   15
CONECT   15   16   20
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   45   46   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   23   49   50
CONECT   23   24   25
CONECT   24   51   52   53
CONECT   25   26   54
CONECT   26   27   55   56
CONECT   27   28   57   58
CONECT   28   29
CONECT   29   59   60   61
END

HMDB0259986
     RDKit          3D
ZANOTERONE
 61 65  0  0  0  0  0  0  0  0999 V2000
   -6.6146    1.1875   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.4946   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -0.3649   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -1.7100   -0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    0.0444   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    0.9967   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.9133   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.8930    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    1.2634    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.9215    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.3918    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.5488    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.9709   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    1.0854   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.2897   -1.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359    0.1316   -1.3339 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7747   -0.4651    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    1.5024   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -0.7318   -2.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -0.3748   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.0409   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.2506   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.5078    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -1.9746    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3068   -1.4630    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -1.4994    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.1974    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.2257    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.8014   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.9077   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.8131   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801    0.5631   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.7056   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.0350   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.8781    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    1.6206   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.3609    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.7555    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.2323    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.8644    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.2040    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    2.0484    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    2.2699    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.8462    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960    0.3578    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -1.3190   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -1.1052   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.6371   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -1.1233   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.9899    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -2.2662    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.6372   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.7358   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.4757    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -1.3583    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8815   -0.3946    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
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  3  5  1  0
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  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
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 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Ethynyl-6-methanesulphonyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0,.0,.0,]icosa-4,7-dien-17-ol	HMDB

Chemical Formula

C₂₃H₃₂N₂O₃S

Average Molecular Weight

416.58

Monoisotopic Molecular Weight

416.213364072

IUPAC Name

17-ethynyl-6-methanesulfonyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

Traditional Name

17-ethynyl-6-methanesulfonyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC5=NN(C=C5CC34C)S(C)(=O)=O)C1CCC2(O)C#C

InChI Identifier

InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3

InChI Key

MHDDZDPNIDVLNK-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

17-hydroxysteroid
Hydroxysteroid
Estrane-skeleton
Ynone
Heteroaromatic compound
Tertiary alcohol
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrazole
Cyclic alcohol
Azole
Acetylide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.34	ALOGPS
logP	2.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	17.59	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	112.5 m³·mol⁻¹	ChemAxon
Polarizability	47.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	201.666	32859911
AllCCS	[M+H-H2O]+	199.442	32859911
AllCCS	[M+Na]+	204.293	32859911
AllCCS	[M+NH4]+	203.709	32859911
AllCCS	[M-H]-	201.428	32859911
AllCCS	[M+Na-2H]-	202.143	32859911
AllCCS	[M+HCOO]-	203.084	32859911
DeepCCS	[M-2H]-	236.035	30932474
DeepCCS	[M+Na]+	212.325	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ZANOTERONE	CC12CCC3C(CCC4CC5=NN(C=C5CC34C)S(C)(=O)=O)C1CCC2(O)C#C	4629.2	Standard polar	33892256
ZANOTERONE	CC12CCC3C(CCC4CC5=NN(C=C5CC34C)S(C)(=O)=O)C1CCC2(O)C#C	3533.0	Standard non polar	33892256
ZANOTERONE	CC12CCC3C(CCC4CC5=NN(C=C5CC34C)S(C)(=O)=O)C1CCC2(O)C#C	3568.0	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 - Zanoterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1139200000-2db794390a5cb7c88e3e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zanoterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zanoterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zanoterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

8020542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Zanoterone

METLIN ID

Not Available

PubChem Compound

9844828

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 Zanoterone (HMDB0259986)

MOL for HMDB0259986 (Zanoterone)

3D MOL for HMDB0259986 (Zanoterone)

3D SDF for HMDB0259986 (Zanoterone)

3D-SDF for HMDB0259986 (Zanoterone)

PDB for HMDB0259986 (Zanoterone)

3D PDB for HMDB0259986 (Zanoterone)

SMILES for HMDB0259986 (Zanoterone)

INCHI for HMDB0259986 (Zanoterone)

Structure for HMDB0259986 (Zanoterone)

3D Structure for HMDB0259986 (Zanoterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra