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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:47:41 UTC

Update Date

2021-09-26 22:57:35 UTC

HMDB ID

HMDB0247723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

a-Hydroxyprogesterone

Description

a-Hydroxyprogesterone belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on a-Hydroxyprogesterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). A-hydroxyprogesterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically a-Hydroxyprogesterone 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

HMDB0247723
     RDKit          3D
a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.6215    0.3187    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -0.4471   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3899   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.0019    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    1.4441   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.2656   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.2515   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    0.8433    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    2.0012   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.3971    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.3163    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    1.5174   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.3821   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089    0.4390   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.8803   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -0.9891   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.3325   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.0822    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.5523    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.1569    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.5307    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.4711    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.7613   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.8259   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.8937    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.0724   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.3582    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.0655    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.1187    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.8571   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.9376   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    2.2608   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.2059   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.3270    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.9159   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.6639   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    3.3929    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    2.2397    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    2.5480   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -1.0139   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   -1.7687   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.7567   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -2.9276   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.6462    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.0439    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.4623    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.0336    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -1.8118   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -2.2814    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -2.5085    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.9116    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -2.7090   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.4233   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.2776   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  7  1  0
 20  8  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv1652309112102472D          

 24 27  0  0  0  0            999 V2000
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  4  8  1  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
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247723

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1CCC2C3CCC4=CC(=O)CC(O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h10,15-19,24H,4-9,11H2,1-3H3

> <INCHI_KEY>
AARNXMRADQFOEB-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66094278409744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.0737007936666676

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.67061387624436

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.440783605715907

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042302394495395

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
94.06679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247723
     RDKit          3D
a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.6215    0.3187    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -0.4471   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3899   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.0019    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    1.4441   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.2656   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.2515   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    0.8433    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    2.0012   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.3971    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.3163    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    1.5174   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.3821   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089    0.4390   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.8803   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -0.9891   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.3325   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.0822    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.5523    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.1569    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.5307    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.4711    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.7613   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.8259   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.8937    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.0724   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.3582    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.0655    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.1187    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.8571   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.9376   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    2.2608   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.2059   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.3270    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.9159   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.6639   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    3.3929    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    2.2397    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    2.5480   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -1.0139   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   -1.7687   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.7567   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -2.9276   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.6462    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.0439    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.4623    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.0336    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -1.8118   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -2.2814    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -2.5085    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.9116    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -2.7090   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.4233   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.2776   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  7  1  0
 20  8  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.302   4.447   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9   24                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   11   15   22                                             
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24    8                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0247723
HETATM    1  C1  UNL     1       5.622   0.319   0.331  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.443  -0.447  -0.156  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.664  -1.390  -0.867  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.106   0.002   0.265  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.977   1.444  -0.250  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.003   1.266  -1.389  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.013   0.252  -0.910  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.055   0.843   0.097  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.658   2.001  -0.540  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.763   2.397   0.462  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.781   1.316   0.198  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.998   1.517  -0.194  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.877   0.382  -0.413  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.109   0.439  -0.213  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.285  -0.880  -0.890  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.797  -0.989  -0.700  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.541  -2.333  -0.439  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.300  -0.082   0.417  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.070  -0.552   1.661  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.856  -0.157   0.708  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.265  -1.531   0.454  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.186  -1.471   0.882  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.942  -0.761  -0.253  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.275  -1.826  -1.265  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.403   0.894   1.247  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.883   1.072  -0.460  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.512  -0.358   0.475  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.088   0.066   1.389  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.585   2.119   0.534  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.937   1.857  -0.583  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.534   0.938  -2.308  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.588   2.261  -1.615  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.460  -0.206  -1.750  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.739   1.327   0.863  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.046   2.916  -0.623  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.080   1.664  -1.490  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.153   3.393   0.259  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.427   2.240   1.502  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.334   2.548  -0.347  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.512  -1.014  -1.988  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.802  -1.769  -0.420  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.318  -0.757  -1.663  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.292  -2.928  -0.692  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.291  -1.646   1.575  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.970   0.044   1.847  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.393  -0.462   2.538  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.740  -0.034   1.831  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.292  -1.812  -0.601  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.821  -2.281   1.067  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.547  -2.508   0.973  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.321  -0.912   1.838  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.781  -2.709  -0.820  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.782  -1.423  -2.169  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.326  -2.278  -1.695  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   23   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   23   33
CONECT    8    9   20   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   12   18
CONECT   12   13   39
CONECT   13   14   14   15
CONECT   15   16   40   41
CONECT   16   17   18   42
CONECT   17   43
CONECT   18   19   20
CONECT   19   44   45   46
CONECT   20   21   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   52   53   54
END

HMDB0247723
     RDKit          3D
a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.6215    0.3187    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -0.4471   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3899   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.0019    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    1.4441   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.2656   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.2515   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    0.8433    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    2.0012   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.3971    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.3163    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    1.5174   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.3821   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089    0.4390   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.8803   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -0.9891   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.3325   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.0822    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.5523    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.1569    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.5307    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.4711    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.7613   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.8259   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.8937    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    1.0724   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.3582    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.0655    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.1187    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.8571   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.9376   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    2.2608   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.2059   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.3270    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.9159   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.6639   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    3.3929    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    2.2397    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    2.5480   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -1.0139   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   -1.7687   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.7567   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -2.9276   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.6462    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.0439    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.4623    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.0336    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -1.8118   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -2.2814    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -2.5085    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.9116    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -2.7090   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.4233   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.2776   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  7  1  0
 20  8  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.468

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

14-acetyl-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

14-acetyl-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1CCC2C3CCC4=CC(=O)CC(O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h10,15-19,24H,4-9,11H2,1-3H3

InChI Key

AARNXMRADQFOEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
1-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.95	ALOGPS
logP	3.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.07 m³·mol⁻¹	ChemAxon
Polarizability	37.66 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	211.266	30932474
DeepCCS	[M+Na]+	186.493	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
a-Hydroxyprogesterone	CC(=O)C1CCC2C3CCC4=CC(=O)CC(O)C4(C)C3CCC12C	3700.5	Standard polar	33892256
a-Hydroxyprogesterone	CC(=O)C1CCC2C3CCC4=CC(=O)CC(O)C4(C)C3CCC12C	2774.9	Standard non polar	33892256
a-Hydroxyprogesterone	CC(=O)C1CCC2C3CCC4=CC(=O)CC(O)C4(C)C3CCC12C	3060.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
a-Hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C	3082.6	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C	2945.4	Standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C	3234.9	Standard polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	3003.9	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	2928.3	Standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	3230.5	Standard polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C	3025.6	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C	2899.2	Standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C)C4(C)C3CCC12C	3307.8	Standard polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C	2982.8	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C	2928.4	Standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C	3318.3	Standard polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C	2938.1	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C	2896.9	Standard non polar	33892256
a-Hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O)C4(C)C3CCC12C	3392.9	Standard polar	33892256
a-Hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	3033.6	Semi standard non polar	33892256
a-Hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	2973.2	Standard non polar	33892256
a-Hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	3239.4	Standard polar	33892256
a-Hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	2936.8	Semi standard non polar	33892256
a-Hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	2950.3	Standard non polar	33892256
a-Hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C4(C)C3CCC12C	3301.9	Standard polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3545.5	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3469.3	Standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3486.1	Standard polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3481.4	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3440.8	Standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3470.8	Standard polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3499.6	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3432.6	Standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3535.2	Standard polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C	3463.4	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C	3416.8	Standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C	3554.2	Standard polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C	3425.0	Semi standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C	3394.2	Standard non polar	33892256
a-Hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C4(C)C3CCC12C	3609.0	Standard polar	33892256
a-Hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3686.0	Semi standard non polar	33892256
a-Hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3670.6	Standard non polar	33892256
a-Hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3527.8	Standard polar	33892256
a-Hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3631.3	Semi standard non polar	33892256
a-Hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3653.1	Standard non polar	33892256
a-Hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C4(C)C3CCC12C	3560.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-0292000000-c22c941dcf7b62105615	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - a-Hydroxyprogesterone GC-MS (TBDMS_1_4) - 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 - a-Hydroxyprogesterone 10V, Positive-QTOF	splash10-001i-0009000000-e9d8b1906550f20798ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 20V, Positive-QTOF	splash10-03ej-1497000000-add9998aeb9db3c2048f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 40V, Positive-QTOF	splash10-0a4i-2910000000-8e201d897456167e06d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 10V, Negative-QTOF	splash10-004i-0009000000-3acdbd949ad93c49c37e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 20V, Negative-QTOF	splash10-004r-0049000000-33377a508a220442d746	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - a-Hydroxyprogesterone 40V, Negative-QTOF	splash10-0ufs-0097000000-b8cbc4df28cfaa6f2eb9	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

11531626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

17α-Hydroxyprogesterone

METLIN ID

Not Available

PubChem Compound

18947471

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 a-Hydroxyprogesterone (HMDB0247723)

MOL for HMDB0247723 (a-Hydroxyprogesterone)

3D MOL for HMDB0247723 (a-Hydroxyprogesterone)

3D SDF for HMDB0247723 (a-Hydroxyprogesterone)

3D-SDF for HMDB0247723 (a-Hydroxyprogesterone)

PDB for HMDB0247723 (a-Hydroxyprogesterone)

3D PDB for HMDB0247723 (a-Hydroxyprogesterone)

SMILES for HMDB0247723 (a-Hydroxyprogesterone)

INCHI for HMDB0247723 (a-Hydroxyprogesterone)

Structure for HMDB0247723 (a-Hydroxyprogesterone)

3D Structure for HMDB0247723 (a-Hydroxyprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra