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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:52:45 UTC

Update Date

2021-09-26 22:57:37 UTC

HMDB ID

HMDB0247752

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Abiraterone

Description

CHEMBL2138202 belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. CHEMBL2138202 is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Abiraterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Abiraterone 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


  Mrv1533004241523252D          

 26 30  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END

HMDB0247752
     RDKit          3D
Abiraterone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.6656   -0.5244    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.0426    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    1.3938    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.3687    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.6272    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223    0.7019    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -0.7989   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -0.7596   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -1.3093   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.2870   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.1582   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -0.2879    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.5694    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.1949    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -0.4034   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.9105   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    0.0378   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    0.4017   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    0.2984    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    0.6819    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8617    1.1694    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    1.2678   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    0.9089   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.0771   -2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.3366   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1101   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    0.3198    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -0.9059    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -1.3689    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.7970   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.0502    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.4221    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    1.0210    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    1.1502   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9235    0.7718   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -1.1451   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.4827    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -1.8095   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2888   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.1142   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    0.7598   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.3526    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.6516    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.4045    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.5134    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.1210    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -2.2568   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -2.4347   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.2784    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.0805    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.5943    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    1.4590    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    1.0341   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.3500   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.2928   -3.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -1.3922   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    1.2338   -1.1971 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
  5  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  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  2  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
M  END


  Mrv1533004241523252D          

 26 30  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247752

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO/c1-23-11-9-18(26)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/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3

> <INCHI_KEY>
GZOSMCIZMLWJML-UHFFFAOYSA-N

> <FORMULA>
C24H31NO

> <MOLECULAR_WEIGHT>
349.518

> <EXACT_MASS>
349.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.897739686834974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
3.965292910666668

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505501876

> <JCHEM_PKA_STRONGEST_BASIC>
4.8100355598371225

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
107.30239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247752
     RDKit          3D
Abiraterone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.6656   -0.5244    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.0426    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    1.3938    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.3687    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.6272    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223    0.7019    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -0.7989   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -0.7596   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -1.3093   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.2870   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.1582   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -0.2879    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.5694    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.1949    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -0.4034   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.9105   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    0.0378   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    0.4017   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    0.2984    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    0.6819    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8617    1.1694    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    1.2678   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    0.9089   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.0771   -2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.3366   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1101   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    0.3198    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -0.9059    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -1.3689    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.7970   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.0502    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.4221    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    1.0210    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    1.1502   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9235    0.7718   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -1.1451   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.4827    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -1.8095   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2888   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.1142   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    0.7598   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.3526    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.6516    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.4045    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.5134    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.1210    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -2.2568   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -2.4347   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.2784    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.0805    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.5943    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    1.4590    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    1.0341   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.3500   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.2928   -3.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -1.3922   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    1.2338   -1.1971 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
  5  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  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  2  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.613  -4.122   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   25                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   14                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0247752
HETATM    1  C1  UNL     1      -2.666  -0.524   2.013  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.333  -0.043   0.603  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.788   1.394   0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.244   1.369   1.049  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.046   0.627   0.027  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.422   0.702   0.274  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.609  -0.799  -0.186  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.127  -0.760  -0.438  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.623  -1.309  -1.509  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.153  -1.287  -1.833  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.512  -0.158  -1.108  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.898  -0.288   0.357  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.019   0.569   1.221  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.440   0.195   1.136  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.839  -0.403  -0.162  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.912  -1.910  -0.117  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.128   0.038  -0.725  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.389   0.402  -0.114  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.625   0.298   1.228  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.860   0.682   1.789  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.862   1.169   1.003  1.00  0.00           C  
HETATM   22  N1  UNL     1       6.628   1.268  -0.305  1.00  0.00           N  
HETATM   23  C21 UNL     1       5.460   0.909  -0.861  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.001   0.077  -2.049  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.614  -0.337  -2.458  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.893   0.110  -1.223  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.541   0.320   2.726  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.697  -0.906   2.105  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.999  -1.369   2.307  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.851   1.797  -0.473  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.245   2.050   1.241  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.653   2.422   1.048  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.341   1.021   2.073  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.894   1.150  -0.949  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.923   0.772  -0.577  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.104  -1.145  -1.126  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.907  -1.483   0.603  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.269  -1.810  -2.210  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.794  -2.289  -1.634  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.084  -1.114  -2.932  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.093   0.760  -1.445  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.706  -1.353   0.626  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.192   1.652   1.017  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.337   0.404   2.272  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.689  -0.513   1.984  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.007   1.121   1.315  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.989  -2.257  -0.063  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.481  -2.435  -0.957  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.480  -2.278   0.835  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.916  -0.081   1.919  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.028   0.594   2.849  1.00  0.00           H  
HETATM   52  H26 UNL     1       7.808   1.459   1.463  1.00  0.00           H  
HETATM   53  H27 UNL     1       5.381   1.034  -1.941  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.724   0.350  -2.801  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.280   0.293  -3.293  1.00  0.00           H  
HETATM   56  H30 UNL     1       1.554  -1.392  -2.700  1.00  0.00           H  
HETATM   57  H31 UNL     1       1.084   1.234  -1.197  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    7   34
CONECT    6   35
CONECT    7    8   36   37
CONECT    8    9    9
CONECT    9   10   38
CONECT   10   11   39   40
CONECT   11   12   26   41
CONECT   12   13   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   17   26
CONECT   16   47   48   49
CONECT   17   18   24   24
CONECT   18   19   19   23
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23
CONECT   23   53
CONECT   24   25   54
CONECT   25   26   55   56
CONECT   26   57
END

HMDB0247752
     RDKit          3D
Abiraterone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.6656   -0.5244    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.0426    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    1.3938    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.3687    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.6272    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223    0.7019    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -0.7989   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -0.7596   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -1.3093   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.2870   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.1582   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -0.2879    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.5694    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.1949    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -0.4034   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.9105   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    0.0378   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    0.4017   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    0.2984    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    0.6819    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8617    1.1694    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    1.2678   -0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    0.9089   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.0771   -2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.3366   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1101   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    0.3198    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -0.9059    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -1.3689    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.7970   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.0502    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.4221    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    1.0210    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    1.1502   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9235    0.7718   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -1.1451   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.4827    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -1.8095   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2888   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.1142   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    0.7598   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.3526    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.6516    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.4045    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.5134    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.1210    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -2.2568   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -2.4347   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -2.2784    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.0805    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.5943    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    1.4590    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    1.0341   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.3500   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.2928   -3.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -1.3922   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    1.2338   -1.1971 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
  5  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  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  2  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₁NO

Average Molecular Weight

349.518

Monoisotopic Molecular Weight

349.240564622

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CC=C1

InChI Identifier

InChI=1S/C24H31NO/c1-23-11-9-18(26)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/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3

InChI Key

GZOSMCIZMLWJML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Pyridine
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Alcohol
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.1	ALOGPS
logP	3.97	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	107.3 m³·mol⁻¹	ChemAxon
Polarizability	41.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	220.391	30932474
DeepCCS	[M+Na]+	196.294	30932474
AllCCS	[M+H]+	192.0	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abiraterone	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CC=C1	3633.9	Standard polar	33892256
Abiraterone	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CC=C1	3092.8	Standard non polar	33892256
Abiraterone	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CC=C1	3211.3	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 - Abiraterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ec-0339000000-3e80164149e9337fceb9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abiraterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abiraterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abiraterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone 10V, Positive-QTOF	splash10-0ue9-0009000000-f4738f825cc7fe2c7996	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone 20V, Positive-QTOF	splash10-0lz9-0398000000-f6f3cd67aaa6879960b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone 40V, Positive-QTOF	splash10-0uyi-1931000000-2522432767a2710b7745	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone 10V, Negative-QTOF	splash10-0002-0009000000-6c1484950308d6d26c80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone 20V, Negative-QTOF	splash10-0002-0009000000-2df26d5475b8776b16c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abiraterone 40V, Negative-QTOF	splash10-0002-0239000000-37b99e79ba035060af9b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

21879648

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 Abiraterone (HMDB0247752)

MOL for HMDB0247752 (Abiraterone)

3D MOL for HMDB0247752 (Abiraterone)

3D SDF for HMDB0247752 (Abiraterone)

3D-SDF for HMDB0247752 (Abiraterone)

PDB for HMDB0247752 (Abiraterone)

3D PDB for HMDB0247752 (Abiraterone)

SMILES for HMDB0247752 (Abiraterone)

INCHI for HMDB0247752 (Abiraterone)

Structure for HMDB0247752 (Abiraterone)

3D Structure for HMDB0247752 (Abiraterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra