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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:03:17 UTC

Update Date

2021-09-14 15:18:56 UTC

HMDB ID

HMDB0060848

Secondary Accession Numbers

HMDB60848

Metabolite Identification

Common Name

N-Oxide abiraterone sulfate

Description

N-Oxide abiraterone sulfate is a metabolite of abiraterone. Abiraterone is a drug used in castration-resistant prostate cancer (formerly hormone-resistant or hormone-refractory prostate cancer) (prostate cancer not responding to androgen deprivation or treatment with antiandrogens). It is formulated as the prodrug abiraterone acetate and marketed under the trade name Zytiga. After an expedited six-month review, abiraterone was approved by the U.S. Food and Drug Administration (FDA) in April 2011. (Wikipedia)

Structure

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

  Mrv0541 07041312032D          

 31 35  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -1.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
  6 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  CHG  2  27   1  28  -1
M  END

HMDB0060848
     RDKit          3D
N-Oxide abiraterone sulfate
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.3245   -0.9585   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.2225   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.1325   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    1.0616   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.0715    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.7445    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.6727    1.3526 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7283    0.8818    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    1.7479    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.8009    0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -1.0638    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.9602    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.5287    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.5079    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -1.2271    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.0183   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.3163   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.7968   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.2546   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.4371   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.0192    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    0.9617   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    0.8962    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.8056    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    2.8066   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    2.8840   -1.2361 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4187    3.8804   -2.1594 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5966    1.9861   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -0.9769    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.8614    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.7703    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.7163   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1780    1.7041   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5109    2.0886   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.3394   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463   -1.5181    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.2832    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3466    0.8085    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.1046   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.5832   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0077    0.8253   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -1.0015   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.8815   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -2.1436   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.1344    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    1.7537    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    3.5442   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    2.1366   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -1.1602    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -2.2449    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -2.6213    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.0472    1.5459 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  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
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 21 29  2  0
 29 30  1  0
 30 31  1  0
 12  2  1  0
 31 15  1  0
 16  2  1  0
 31 19  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
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 24 56  1  0
 25 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
M  CHG  2  26   1  27  -1
M  END

  Mrv0541 07041312032D          

 31 35  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2974   -2.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    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
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  8  9  2  0  0  0  0
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 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  CHG  2  27   1  28  -1
M  END
> <DATABASE_ID>
HMDB0060848

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC=C2C1=C[N+]([O-])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)

> <INCHI_KEY>
AEEMBGRHVQPUBV-UHFFFAOYSA-N

> <FORMULA>
C24H31NO5S

> <MOLECULAR_WEIGHT>
445.572

> <EXACT_MASS>
445.192293797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.20139453351733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
0.6478131097502251

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3657937065379233

> <JCHEM_PKA_STRONGEST_BASIC>
0.8747292700077101

> <JCHEM_POLAR_SURFACE_AREA>
89.06

> <JCHEM_REFRACTIVITY>
120.98369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060848
     RDKit          3D
N-Oxide abiraterone sulfate
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.3245   -0.9585   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.2225   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.1325   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    1.0616   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.0715    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.7445    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.6727    1.3526 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7283    0.8818    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    1.7479    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.8009    0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -1.0638    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.9602    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.5287    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.5079    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -1.2271    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.0183   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.3163   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.7968   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.2546   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.4371   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.0192    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    0.9617   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    0.8962    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.8056    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    2.8066   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    2.8840   -1.2361 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4187    3.8804   -2.1594 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5966    1.9861   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -0.9769    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.8614    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.7703    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.7163   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.4380   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.1681   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.7041   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    1.6612    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8804   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    2.0886   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.3394   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463   -1.5181    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.2832    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -2.0295    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.0429    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.6829    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -2.4336    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -2.1333   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.8085    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.1046   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.5832   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.7882   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.8253   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -1.0015   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.8815   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -2.1436   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.1344    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    1.7537    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    3.5442   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    2.1366   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -1.1602    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -2.2449    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -2.6213    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.0472    1.5459 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  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21 29  2  0
 29 30  1  0
 30 31  1  0
 12  2  1  0
 31 15  1  0
 16  2  1  0
 31 19  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
M  CHG  2  26   1  27  -1
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.815  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      17.355  -4.248   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      18.348  -5.425   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.532  -3.255   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.178  -5.241   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.574  -2.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.417  -8.505   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       4.998  -9.932   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.311  -6.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5    9   15                                             
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    6    2   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0060848
HETATM    1  C1  UNL     1       2.324  -0.959  -1.589  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.966  -0.222  -0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.632   1.132  -0.333  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.116   1.062  -0.512  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.821   0.071   0.337  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.427   0.744   1.398  1.00  0.00           O  
HETATM    7  S1  UNL     1       7.093   0.673   1.353  1.00  0.00           S  
HETATM    8  O2  UNL     1       7.728   0.882   2.671  1.00  0.00           O  
HETATM    9  O3  UNL     1       7.584   1.748   0.422  1.00  0.00           O  
HETATM   10  O4  UNL     1       7.647  -0.801   0.738  1.00  0.00           O  
HETATM   11  C6  UNL     1       4.049  -1.064   0.859  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.580  -0.960   0.817  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.869  -1.529   1.780  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.394  -1.508   1.856  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.217  -1.227   0.474  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.513  -0.018  -0.136  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.176   0.316  -1.413  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.622   0.797  -1.211  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.343  -0.255  -0.505  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.495  -1.437  -1.469  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.652  -0.019   0.077  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.711   0.962  -0.145  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.896   0.896   0.580  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.928   1.806   0.412  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.753   2.807  -0.516  1.00  0.00           C  
HETATM   26  N1  UNL     1      -5.593   2.884  -1.236  1.00  0.00           N1+
HETATM   27  O5  UNL     1      -5.419   3.880  -2.159  1.00  0.00           O1-
HETATM   28  C21 UNL     1      -4.597   1.986  -1.057  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.817  -0.977   1.013  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.588  -1.861   1.057  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.590  -0.770   0.709  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.581  -1.716  -1.847  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.323  -1.438  -1.523  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.428  -0.168  -2.388  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.178   1.704  -1.168  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.343   1.661   0.599  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.312   0.880  -1.593  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.511   2.089  -0.316  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.679  -0.339  -0.270  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.546  -1.518   1.435  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.339  -1.283   1.921  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.302  -2.030   0.322  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.405  -2.043   2.564  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.105  -0.683   2.541  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.028  -2.434   2.253  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.077  -2.133  -0.109  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.347   0.809   0.587  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.318   1.105  -1.997  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.228  -0.583  -2.077  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.548   1.788  -0.794  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.008   0.825  -2.273  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.440  -1.002  -2.507  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.495  -1.882  -1.404  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.662  -2.144  -1.411  1.00  0.00           H  
HETATM   55  H24 UNL     1      -6.094   0.134   1.322  1.00  0.00           H  
HETATM   56  H25 UNL     1      -7.847   1.754   0.975  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.526   3.544  -0.689  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.726   2.137  -1.668  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.651  -1.160   1.670  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.440  -2.245   2.066  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.678  -2.621   0.281  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.616  -0.047   1.546  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   12   16
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   11   39
CONECT    6    7
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   40
CONECT   11   12   41   42
CONECT   12   13   13
CONECT   13   14   43
CONECT   14   15   44   45
CONECT   15   16   31   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   21   31
CONECT   20   52   53   54
CONECT   21   22   29   29
CONECT   22   23   23   28
CONECT   23   24   55
CONECT   24   25   25   56
CONECT   25   26   57
CONECT   26   27   28   28
CONECT   28   58
CONECT   29   30   59
CONECT   30   31   60   61
CONECT   31   62
END

HMDB0060848
     RDKit          3D
N-Oxide abiraterone sulfate
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.3245   -0.9585   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.2225   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.1325   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    1.0616   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.0715    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.7445    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.6727    1.3526 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7283    0.8818    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    1.7479    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.8009    0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -1.0638    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.9602    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.5287    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.5079    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -1.2271    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.0183   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.3163   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.7968   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.2546   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.4371   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.0192    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    0.9617   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    0.8962    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.8056    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    2.8066   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    2.8840   -1.2361 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4187    3.8804   -2.1594 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5966    1.9861   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -0.9769    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.8614    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.7703    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.7163   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.4380   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.1681   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.7041   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    1.6612    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8804   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    2.0886   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.3394   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463   -1.5181    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.2832    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -2.0295    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.0429    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.6829    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -2.4336    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -2.1333   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.8085    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.1046   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.5832   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.7882   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.8253   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -1.0015   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.8815   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -2.1436   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.1344    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    1.7537    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    3.5442   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    2.1366   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -1.1602    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -2.2449    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -2.6213    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.0472    1.5459 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  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21 29  2  0
 29 30  1  0
 30 31  1  0
 12  2  1  0
 31 15  1  0
 16  2  1  0
 31 19  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
M  CHG  2  26   1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Oxide abiraterone sulfuric acid	Generator
N-Oxide abiraterone sulphate	Generator
N-Oxide abiraterone sulphuric acid	Generator
3-Hydroxy-1-nitrosopyrrolidine	HMDB

Chemical Formula

C₂₄H₃₁NO₅S

Average Molecular Weight

445.572

Monoisotopic Molecular Weight

445.192293797

IUPAC Name

3-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate

Traditional Name

3-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC=C2C1=C[N+]([O-])=CC=C1

InChI Identifier

InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)

InChI Key

AEEMBGRHVQPUBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Androstane-skeleton
Delta-5-steroid
Pyridine
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
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 (HMDB: HMDB0060848)

Organ

Kidney (HMDB: HMDB0060848)
Liver (HMDB: HMDB0060848)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060848)

Cellular substructure

Cytoplasm (HMDB: HMDB0060848)

Source

Endogenous

Endogenous (HMDB: HMDB0060848)

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
Water Solubility	0.00038 g/L	ALOGPS
logP	1.73	ALOGPS
logP	0.65	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	0.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.98 m³·mol⁻¹	ChemAxon
Polarizability	49.2 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
DarkChem	[M+H]+	198.879	31661259
DarkChem	[M-H]-	192.653	31661259
DeepCCS	[M-2H]-	241.512	30932474
DeepCCS	[M+Na]+	217.929	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Oxide abiraterone sulfate	CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC=C2C1=C[N+]([O-])=CC=C1	5153.3	Standard polar	33892256
N-Oxide abiraterone sulfate	CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC=C2C1=C[N+]([O-])=CC=C1	3154.9	Standard non polar	33892256
N-Oxide abiraterone sulfate	CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC=C2C1=C[N+]([O-])=CC=C1	4049.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Oxide abiraterone sulfate,1TMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(C3=CC=C[N+]([O-])=C3)=CCC12	3760.5	Semi standard non polar	33892256
N-Oxide abiraterone sulfate,1TMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(C3=CC=C[N+]([O-])=C3)=CCC12	3575.5	Standard non polar	33892256
N-Oxide abiraterone sulfate,1TMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(C3=CC=C[N+]([O-])=C3)=CCC12	4488.6	Standard polar	33892256
N-Oxide abiraterone sulfate,1TBDMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(C3=CC=C[N+]([O-])=C3)=CCC12	3989.8	Semi standard non polar	33892256
N-Oxide abiraterone sulfate,1TBDMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(C3=CC=C[N+]([O-])=C3)=CCC12	3875.8	Standard non polar	33892256
N-Oxide abiraterone sulfate,1TBDMS,isomer #1	CC12CCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(C3=CC=C[N+]([O-])=C3)=CCC12	4596.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Oxide abiraterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01c0-0156900000-72f52e2dc5476ea6e4a6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Oxide abiraterone sulfate 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 - N-Oxide abiraterone sulfate 10V, Positive-QTOF	splash10-0002-0004900000-c04a17ba420c8223ba38	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oxide abiraterone sulfate 20V, Positive-QTOF	splash10-0002-0019100000-3482fc7968df8a073df1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oxide abiraterone sulfate 40V, Positive-QTOF	splash10-0ab9-0339000000-6d3d9fe0d199770be584	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oxide abiraterone sulfate 10V, Negative-QTOF	splash10-0006-0002900000-6ae045ed8caab9d6a955	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oxide abiraterone sulfate 20V, Negative-QTOF	splash10-03dj-0009200000-740ecfce3e59bb548835	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oxide abiraterone sulfate 40V, Negative-QTOF	splash10-000t-4009000000-5629b159bc0719d53762	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769975

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for N-Oxide abiraterone sulfate (HMDB0060848)

MOL for HMDB0060848 (N-Oxide abiraterone sulfate)

3D MOL for HMDB0060848 (N-Oxide abiraterone sulfate)

3D SDF for HMDB0060848 (N-Oxide abiraterone sulfate)

3D-SDF for HMDB0060848 (N-Oxide abiraterone sulfate)

PDB for HMDB0060848 (N-Oxide abiraterone sulfate)

3D PDB for HMDB0060848 (N-Oxide abiraterone sulfate)

SMILES for HMDB0060848 (N-Oxide abiraterone sulfate)

INCHI for HMDB0060848 (N-Oxide abiraterone sulfate)

Structure for HMDB0060848 (N-Oxide abiraterone sulfate)

3D Structure for HMDB0060848 (N-Oxide abiraterone sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra