Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:09:45 UTC

Update Date

2021-09-14 15:40:19 UTC

HMDB ID

HMDB0060584

Secondary Accession Numbers

HMDB60584

Metabolite Identification

Common Name

Abiraterone sulfate

Description

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 06151310072D          

 30 34  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8642    3.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  1  0  0  0
 20  7  2  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  6  0  0  0
 21 19  1  0  0  0  0
 22 10  1  6  0  0  0
 22 19  1  0  0  0  0
 23  1  1  6  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  6  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  2  0  0  0  0
 25 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  2  0  0  0  0
 30 29  1  0  0  0  0
M  END

HMDB0060584
     RDKit          3D
Abiraterone sulfate
 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1330    0.1405   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.1728   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5603    1.3524    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.1916   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.0897    0.3279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870   -1.2970   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2847   -2.4767    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -2.3477    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.3689    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.4000    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -0.0829    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    0.1302    1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    0.4449    0.9632 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1722   -0.3723    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268   -0.0190   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    2.0711    0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    1.0423    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.9622   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.2888   -0.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8839   -0.8134   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.0848    0.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6400   -2.0567   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.3365   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.0015   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    0.9043    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    0.4193    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984    1.2701    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.6082    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    3.0860    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.2485    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.3023   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.2526   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.2284   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    2.2698   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.6155    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    1.3890   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    1.9957    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.1543    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -1.5563   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -2.5433    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -3.4337    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -3.1640    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -1.6635    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -2.1832    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.0021   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    2.6094    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.9408    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    2.0080    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.9085   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.8725   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.9270   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.2924   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.6072   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -1.0654    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -3.0608   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.9883   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -1.8916   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -0.6379    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    0.8966    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    3.2479    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    2.7308    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 21  2  1  0
 30 25  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  6 39  1  6
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  1
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
M  END


  Mrv0541 06151310072D          

 30 34  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8642    3.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  1  0  0  0
 20  7  2  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  6  0  0  0
 21 19  1  0  0  0  0
 22 10  1  6  0  0  0
 22 19  1  0  0  0  0
 23  1  1  6  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  6  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  2  0  0  0  0
 25 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060584

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC=C4CC(CC[C@]34C)OS(O)(=O)=O)[C@@H]1CC=C2C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18?,19-,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
LUQSJWRTYLGZJB-ZHVNYGEGSA-N

> <FORMULA>
C24H31NO4S

> <MOLECULAR_WEIGHT>
429.572

> <EXACT_MASS>
429.197379175

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.06369535149531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.860979871548838

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.363276103198289

> <JCHEM_PKA_STRONGEST_BASIC>
4.8100355817593545

> <JCHEM_POLAR_SURFACE_AREA>
76.49000000000001

> <JCHEM_REFRACTIVITY>
117.29419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060584
     RDKit          3D
Abiraterone sulfate
 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1330    0.1405   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.1728   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5603    1.3524    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.1916   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.0897    0.3279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870   -1.2970   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2847   -2.4767    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -2.3477    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.3689    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.4000    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -0.0829    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    0.1302    1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    0.4449    0.9632 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1722   -0.3723    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268   -0.0190   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    2.0711    0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    1.0423    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.9622   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.2888   -0.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8839   -0.8134   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.0848    0.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6400   -2.0567   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.3365   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.0015   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    0.9043    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    0.4193    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984    1.2701    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.6082    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    3.0860    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.2485    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.3023   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.2526   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.2284   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    2.2698   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.6155    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    1.3890   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    1.9957    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.1543    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -1.5563   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -2.5433    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -3.4337    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -3.1640    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -1.6635    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -2.1832    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.0021   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    2.6094    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.9408    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    2.0080    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.9085   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.8725   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.9270   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.2924   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.6072   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -1.0654    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -3.0608   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.9883   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -1.8916   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -0.6379    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    0.8966    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    3.2479    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    2.7308    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 21  2  1  0
 30 25  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  6 39  1  6
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  1
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.088   5.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.613   5.662   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      15.544   2.583   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.728   0.413   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.374   2.398   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      14.551   1.405   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4   13                                                       
CONECT    4    3   16                                                       
CONECT    5    6   17                                                       
CONECT    6    5   19                                                       
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9   11   18                                                       
CONECT   10   12   22                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13    3   25                                                       
CONECT   14   17   18                                                       
CONECT   15   16   25                                                       
CONECT   16    4   15   20                                                  
CONECT   17    5   14   23                                                  
CONECT   18    9   14   29                                                  
CONECT   19    6   21   22                                                  
CONECT   20    7   16   24                                                  
CONECT   21    8   19   24                                                  
CONECT   22   10   19   23                                                  
CONECT   23    1   11   17   22                                             
CONECT   24    2   12   20   21                                             
CONECT   25   13   15                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   30                                                            
CONECT   29   18   30                                                       
CONECT   30   26   27   28   29                                             
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0060584
HETATM    1  C1  UNL     1      -2.133   0.141  -1.965  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.261   0.173  -0.449  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.560   1.352   0.067  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.064   1.192  -0.098  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.513  -0.090   0.328  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.287  -1.297  -0.121  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.285  -2.477   0.661  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.707  -2.348   0.977  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.520  -1.369   0.600  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.923  -1.400   1.009  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.629  -0.083   0.866  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.618   0.130   1.793  1.00  0.00           O  
HETATM   13  S1  UNL     1       7.051   0.445   0.963  1.00  0.00           S  
HETATM   14  O2  UNL     1       8.172  -0.372   1.562  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.927  -0.019  -0.477  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.406   2.071   0.926  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.600   1.042   1.024  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.738   0.962  -0.235  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.901  -0.289  -0.235  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.884  -0.813  -1.657  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.704  -1.085   0.178  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.640  -2.057  -0.545  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.922  -1.336  -0.216  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.689  -0.002  -0.156  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.789   0.904   0.150  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.084   0.419   0.309  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.098   1.270   0.609  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.880   2.608   0.760  1.00  0.00           C  
HETATM   29  N1  UNL     1      -5.652   3.086   0.612  1.00  0.00           N  
HETATM   30  C24 UNL     1      -4.633   2.249   0.313  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.214  -0.302  -2.335  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.064  -0.253  -2.400  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.091   1.228  -2.273  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.764   2.270  -0.611  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.769   1.616   1.108  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.215   1.389  -1.163  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.378   1.996   0.567  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.598  -0.154   1.433  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.135  -1.556  -1.174  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.277  -2.543   1.631  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.055  -3.434   0.117  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.124  -3.164   1.595  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.951  -1.664   2.104  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.523  -2.183   0.507  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.006   0.002  -0.192  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.919   2.609   1.577  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.016   0.941   1.939  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.152   2.008   0.944  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.483   0.909  -1.083  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.167   1.873  -0.395  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.800  -1.927  -1.693  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.181  -0.292  -2.310  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.906  -0.607  -2.093  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.978  -1.065   1.242  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.617  -3.061  -0.131  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.389  -1.988  -1.617  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.823  -1.892  -0.071  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.293  -0.638   0.195  1.00  0.00           H  
HETATM   59  H29 UNL     1      -8.123   0.897   0.737  1.00  0.00           H  
HETATM   60  H30 UNL     1      -7.733   3.248   1.002  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.681   2.731   0.223  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   21   24
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   19   38
CONECT    6    7   21   39
CONECT    7    8   40   41
CONECT    8    9    9   42
CONECT    9   10   19
CONECT   10   11   43   44
CONECT   11   12   17   45
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20
CONECT   20   51   52   53
CONECT   21   22   54
CONECT   22   23   55   56
CONECT   23   24   24   57
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   29   60
CONECT   29   30   30
CONECT   30   61
END

HMDB0060584
     RDKit          3D
Abiraterone sulfate
 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1330    0.1405   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.1728   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5603    1.3524    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.1916   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.0897    0.3279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870   -1.2970   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2847   -2.4767    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -2.3477    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.3689    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.4000    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -0.0829    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    0.1302    1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    0.4449    0.9632 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1722   -0.3723    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268   -0.0190   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    2.0711    0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    1.0423    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.9622   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.2888   -0.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8839   -0.8134   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.0848    0.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6400   -2.0567   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -1.3365   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.0015   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    0.9043    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    0.4193    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984    1.2701    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.6082    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    3.0860    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.2485    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.3023   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.2526   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.2284   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    2.2698   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.6155    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    1.3890   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    1.9957    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.1543    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -1.5563   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -2.5433    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -3.4337    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -3.1640    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -1.6635    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -2.1832    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.0021   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    2.6094    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.9408    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    2.0080    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.9085   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.8725   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.9270   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.2924   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -0.6072   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -1.0654    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -3.0608   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.9883   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -1.8916   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927   -0.6379    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    0.8966    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    3.2479    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    2.7308    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 21  2  1  0
 30 25  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  6 39  1  6
  7 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  1
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Abiraterone sulfuric acid	Generator
Abiraterone sulphate	Generator
Abiraterone sulphuric acid	Generator

Chemical Formula

C₂₄H₃₁NO₄S

Average Molecular Weight

429.572

Monoisotopic Molecular Weight

429.197379175

IUPAC Name

[(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CC=C4CC(CC[C@]34C)OS(O)(=O)=O)[C@@H]1CC=C2C1=CN=CC=C1

InChI Identifier

InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18?,19-,21-,22-,23-,24+/m0/s1

InChI Key

LUQSJWRTYLGZJB-ZHVNYGEGSA-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

Not Available

Kidney (HMDB: HMDB0060584)
Liver (HMDB: HMDB0060584)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060584)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060584)

Cellular substructure

Cytoplasm (HMDB: HMDB0060584)

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	0.001 g/L	ALOGPS
logP	1.55	ALOGPS
logP	1.86	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.29 m³·mol⁻¹	ChemAxon
Polarizability	48.06 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]+	199.079	31661259
DarkChem	[M-H]-	192.366	31661259
DeepCCS	[M-2H]-	237.925	30932474
DeepCCS	[M+Na]+	214.428	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	204.0	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	204.9	32859911
AllCCS	[M+HCOO]-	206.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abiraterone sulfate	C[C@]12CC[C@H]3[C@@H](CC=C4CC(CC[C@]34C)OS(O)(=O)=O)[C@@H]1CC=C2C1=CN=CC=C1	5000.1	Standard polar	33892256
Abiraterone sulfate	C[C@]12CC[C@H]3[C@@H](CC=C4CC(CC[C@]34C)OS(O)(=O)=O)[C@@H]1CC=C2C1=CN=CC=C1	3192.6	Standard non polar	33892256
Abiraterone sulfate	C[C@]12CC[C@H]3[C@@H](CC=C4CC(CC[C@]34C)OS(O)(=O)=O)[C@@H]1CC=C2C1=CN=CC=C1	3760.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Abiraterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2C1=CC=CN=C1	3643.1	Semi standard non polar	33892256
Abiraterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2C1=CC=CN=C1	3462.1	Standard non polar	33892256
Abiraterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(OS(=O)(=O)O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2C1=CC=CN=C1	4458.6	Standard polar	33892256
Abiraterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C5=CC=CN=C5)[C@@]4(C)CC[C@@H]32)C1	3869.6	Semi standard non polar	33892256
Abiraterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C5=CC=CN=C5)[C@@]4(C)CC[C@@H]32)C1	3764.2	Standard non polar	33892256
Abiraterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C5=CC=CN=C5)[C@@]4(C)CC[C@@H]32)C1	4563.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Abiraterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-0274900000-72adc3bfa86c96c71d2a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - Abiraterone sulfate 10V, Positive-QTOF	splash10-001i-0004900000-198f2a44c1be3d1275cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 20V, Positive-QTOF	splash10-001i-1129100000-441ab8adf9ff9665f076	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 40V, Positive-QTOF	splash10-05fr-0689100000-376a847bde820538bbab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 10V, Negative-QTOF	splash10-004i-0003900000-90a8a099791e9ee43187	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 20V, Negative-QTOF	splash10-0002-0009200000-05702a0d156213758638	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 40V, Negative-QTOF	splash10-001j-5009000000-ddf75294fa0acd7f4a1f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 10V, Positive-QTOF	splash10-001i-0009700000-6ab1ac9d6c9179b86588	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 20V, Positive-QTOF	splash10-0f89-0149000000-01f3a51d15bb17ef9d58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 40V, Positive-QTOF	splash10-0uei-0934000000-2f3b8af419ec11271859	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 10V, Negative-QTOF	splash10-004i-0000900000-c92ce68582890c46bd84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 20V, Negative-QTOF	splash10-0002-9000000000-b427a7756f10c58e2353	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone sulfate 40V, Negative-QTOF	splash10-0002-9001100000-7aa28ff4ea9f18984463	2021-10-12	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

71312701

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 Abiraterone sulfate (HMDB0060584)

MOL for HMDB0060584 (Abiraterone sulfate)

3D MOL for HMDB0060584 (Abiraterone sulfate)

3D SDF for HMDB0060584 (Abiraterone sulfate)

3D-SDF for HMDB0060584 (Abiraterone sulfate)

PDB for HMDB0060584 (Abiraterone sulfate)

3D PDB for HMDB0060584 (Abiraterone sulfate)

SMILES for HMDB0060584 (Abiraterone sulfate)

INCHI for HMDB0060584 (Abiraterone sulfate)

Structure for HMDB0060584 (Abiraterone sulfate)

3D Structure for HMDB0060584 (Abiraterone sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra