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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:07 UTC

HMDB ID

HMDB0000920

Secondary Accession Numbers

HMDB00920

Metabolite Identification

Common Name

11a-Hydroxyprogesterone

Description

Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation) and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestagens, and is the major naturally occurring human progestagen. Progesterone's reproductive function serves to convert the endometrium to its secretory stage to prepare the uterus for implantation. If pregnancy does not occur, progesterone levels will decrease leading to menstruation in the human. Normal menstrual bleeding is a progesterone withdrawal bleeding. During implantation and gestation, progesterone appears to decrease the maternal immune response to allow for the acceptance of the pregnancy. Progesterone decreases contractility of the uterine musculature. The fetus metabolizes placental progesterone in the production of adrenal mineralo- and glucosteroids. A drop in progesterone levels is possibly one step that facilitates the onset of labor. In addition, progesterone inhibits lactation during pregnancy. The fall in progesterone levels following delivery is one of the triggers for milk production. Progesterone has an effect upon vaginal epithelium and cervical mucus.

Structure

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

  Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   -0.3355   -0.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803   -0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0477   -0.6413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3430    0.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0998   -0.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3840   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5352   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
M  END

HMDB0000920
     RDKit          3D
11a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2397   -1.7294   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.2219   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.0066   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.0772   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.3305    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1531    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.1220    0.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720    0.3153    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7830   -0.2867    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0752    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.1037    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.2408    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.2835   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    0.1037   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -0.8237   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.0781   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.0084   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6398    1.3881   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.1751   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1358    0.5327   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6887    0.1570   -2.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.0080   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.4914   -0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9589    2.0150   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -1.1199    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -1.8286   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -2.7428    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.8408   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.3976    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.2704    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.0207    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.7428    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2249    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.3932    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.2113    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.3615    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.9304    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.8124    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.3252    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.7807   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.1236   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.0210   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.2705   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.0913   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.7131   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.4972   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.2528   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.6149   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2497   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1042   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.3269   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4225   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.4523   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.4020    0.5506 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
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 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  6
  8 34  1  1
  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
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  1
 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

  Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   -0.3355   -0.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803   -0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0477   -0.6413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3430    0.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0998   -0.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3840   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5352   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000920

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1

> <INCHI_KEY>
BFZHCUBIASXHPK-ODYOLWGQSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.020342473620424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.8398396036666673

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.545038962490786

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.87532633266298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2594841269974141

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.29779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000920
     RDKit          3D
11a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2397   -1.7294   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.2219   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.0066   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.0772   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.3305    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1531    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.1220    0.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720    0.3153    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7830   -0.2867    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0752    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.1037    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.2408    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.2835   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    0.1037   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -0.8237   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.0781   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.0084   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6398    1.3881   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.1751   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1358    0.5327   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6887    0.1570   -2.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.0080   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.4914   -0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9589    2.0150   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -1.1199    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -1.8286   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -2.7428    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.8408   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.3976    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.2704    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.0207    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.7428    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2249    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.3932    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.2113    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.3615    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.9304    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.8124    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.3252    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.7807   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.1236   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.0210   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.2705   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.0913   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.7131   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.4972   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.2528   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.6149   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2497   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1042   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.3269   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4225   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.4523   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.4020    0.5506 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
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 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  6
  8 34  1  1
  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
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  1
 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                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.626  -0.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.710  -1.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.956  -1.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.640   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.053  -0.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.717  -2.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.956  -2.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.285  -0.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.970   0.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.703   1.914   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.956   1.879   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.060   1.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.732  -0.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.619  -3.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.285  -3.501   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.593  -1.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.403   1.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.053   2.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.739   1.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.593  -2.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.410   3.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.909  -3.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.725   4.183   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.095   4.190   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.633  -1.928   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.731   0.619   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.053  -1.914   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   25                                             
CONECT    2    1    5    6   26                                             
CONECT    3    1    7    8    9                                             
CONECT    4    1   10   11                                                  
CONECT    5    2   12   13   27                                             
CONECT    6    2   14                                                       
CONECT    7    3   15   14                                                  
CONECT    8    3   16                                                       
CONECT    9    3                                                            
CONECT   10    4   12                                                       
CONECT   11    4                                                            
CONECT   12    5   17   18   10                                             
CONECT   13    5   19                                                       
CONECT   14    6    7                                                       
CONECT   15    7   20                                                       
CONECT   16    8   20                                                       
CONECT   17   12   21   19                                                  
CONECT   18   12                                                            
CONECT   19   13   17                                                       
CONECT   20   15   22   16                                                  
CONECT   21   17   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    5                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0000920
HETATM    1  C1  UNL     1       5.240  -1.729  -0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.840  -1.222  -0.486  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.106  -2.007  -1.031  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.374   0.077  -0.065  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.479   0.330   1.422  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.095   0.153   1.995  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.244  -0.122   0.830  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.172   0.315   0.911  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.783  -0.287   2.153  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.267  -0.075   2.235  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.950  -0.104   0.947  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.272  -0.241   0.949  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.072  -0.284  -0.282  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.245   0.104  -0.337  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.399  -0.824  -1.490  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.930  -1.078  -1.242  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.306   0.008  -0.393  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.640   1.388  -0.915  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.845  -0.175  -0.354  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.136   0.533  -1.512  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.689   0.157  -2.734  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.320  -0.008  -1.571  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.984   0.491  -0.341  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.959   2.015  -0.262  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.810  -1.120   0.418  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.694  -1.829  -1.286  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.149  -2.743   0.143  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.051   0.841  -0.575  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.743   1.398   1.561  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.247  -0.270   1.918  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.776   1.021   2.607  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.075  -0.743   2.675  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.237  -1.225   0.635  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.357   1.393   0.964  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.299   0.211   3.020  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.504  -1.362   2.222  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.472   0.930   2.700  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.668  -0.812   2.973  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.796  -0.325   1.907  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.896  -1.781  -1.750  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.583  -0.124  -2.325  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.867  -2.021  -0.637  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.442  -1.270  -2.190  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.933   2.091  -0.409  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.655   1.713  -0.685  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.469   1.497  -1.993  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.595  -1.253  -0.457  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.098   1.615  -1.387  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.013   0.250  -3.450  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.149  -1.104  -1.482  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.740   0.327  -2.515  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.987   2.423  -0.026  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.730   2.452  -1.255  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.326   2.402   0.551  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   19   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   12   17
CONECT   12   13   39
CONECT   13   14   14   15
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   52   53   54
END

HMDB0000920
     RDKit          3D
11a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2397   -1.7294   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.2219   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.0066   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.0772   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.3305    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1531    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.1220    0.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720    0.3153    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7830   -0.2867    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0752    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.1037    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.2408    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.2835   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    0.1037   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -0.8237   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.0781   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.0084   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6398    1.3881   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.1751   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1358    0.5327   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6887    0.1570   -2.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.0080   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.4914   -0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9589    2.0150   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -1.1199    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -1.8286   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -2.7428    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.8408   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.3976    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.2704    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.0207    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.7428    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2249    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.3932    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.2113    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.3615    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.9304    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.8124    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.3252    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.7807   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.1236   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.0210   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.2705   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.0913   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.7131   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.4972   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.2528   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.6149   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2497   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1042   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.3269   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4225   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.4523   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.4020    0.5506 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
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 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  6
  8 34  1  1
  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
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  1
 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

Value	Source
11-Hydroxyprogesterone	HMDB
11a-Hydroxy-pregn-4-ene-3,20-dione	HMDB
11a-Hydroxy-progesterone	HMDB
11a-Hydroxypregn-4-ene-3,20-dione	HMDB
4-Pregnene-11a-ol-3,20-dione	HMDB
Pregn-4-en-11a-ol-3,20-dione	HMDB
11Α-hydroxyprogesterone	HMDB
11a-Hydroxyprogesterone	Generator

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.4611

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

312-90-3

SMILES

[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1

InChI Key

BFZHCUBIASXHPK-ODYOLWGQSA-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
11-hydroxysteroid
11-alpha-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000920)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000920)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000920)

Source

Endogenous

Endogenous (HMDB: HMDB0000920)

Animal

Animal (HMDB: HMDB0000920)

Exogenous

Food

Food (HMDB: HMDB0000920)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0000920)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000920)

Molecular messenger

Hormone (HMDB: HMDB0000920)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000920)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	222 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.05 mg/mL	Not Available
LogP	2.36	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	18.88	ChemAxon
pKa (Strongest Basic)	-0.26	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	94.3 m³·mol⁻¹	ChemAxon
Polarizability	38.02 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
DarkChem	[M+H]+	180.779	31661259
DarkChem	[M-H]-	176.387	31661259
AllCCS	[M+H]+	183.571	32859911
AllCCS	[M-H]-	188.663	32859911
DeepCCS	[M-2H]-	219.347	30932474
DeepCCS	[M+Na]+	194.556	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11a-Hydroxyprogesterone	[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3956.8	Standard polar	33892256
11a-Hydroxyprogesterone	[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2874.8	Standard non polar	33892256
11a-Hydroxyprogesterone	[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3180.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11a-Hydroxyprogesterone,1TMS,isomer #1	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	3054.3	Semi standard non polar	33892256
11a-Hydroxyprogesterone,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3074.9	Semi standard non polar	33892256
11a-Hydroxyprogesterone,1TMS,isomer #3	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	2955.2	Semi standard non polar	33892256
11a-Hydroxyprogesterone,1TMS,isomer #4	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3053.3	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	3005.4	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2898.4	Standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	3264.2	Standard polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #2	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2884.9	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #2	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2887.0	Standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #2	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	3256.7	Standard polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2973.2	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2866.7	Standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	3331.1	Standard polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	2977.6	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	2984.7	Standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3273.5	Standard polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	2928.5	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	2964.5	Standard non polar	33892256
11a-Hydroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3340.7	Standard polar	33892256
11a-Hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2871.6	Semi standard non polar	33892256
11a-Hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2942.9	Standard non polar	33892256
11a-Hydroxyprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	3244.1	Standard polar	33892256
11a-Hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2863.1	Semi standard non polar	33892256
11a-Hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	2931.1	Standard non polar	33892256
11a-Hydroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C)C[C@]12C	3298.5	Standard polar	33892256
11a-Hydroxyprogesterone,1TBDMS,isomer #1	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3289.5	Semi standard non polar	33892256
11a-Hydroxyprogesterone,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3311.4	Semi standard non polar	33892256
11a-Hydroxyprogesterone,1TBDMS,isomer #3	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3204.0	Semi standard non polar	33892256
11a-Hydroxyprogesterone,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3292.2	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3480.5	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3409.2	Standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3501.9	Standard polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3347.9	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3351.8	Standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #2	CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3482.3	Standard polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3443.5	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3380.4	Standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3544.2	Standard polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3455.1	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3407.2	Standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3512.3	Standard polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3395.0	Semi standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3395.5	Standard non polar	33892256
11a-Hydroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	3556.9	Standard polar	33892256
11a-Hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3506.3	Semi standard non polar	33892256
11a-Hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3556.0	Standard non polar	33892256
11a-Hydroxyprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3525.8	Standard polar	33892256
11a-Hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3502.1	Semi standard non polar	33892256
11a-Hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3553.4	Standard non polar	33892256
11a-Hydroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3544.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-060c-1953000000-b1a4b33b602a8015fa69	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (1 TMS) - 70eV, Positive	splash10-00ei-2429000000-079db188a5d002efdb6b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11a-Hydroxyprogesterone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11a-Hydroxyprogesterone Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-001i-0009000000-3dea6ae65884847d2d23	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11a-Hydroxyprogesterone Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00di-3920000000-f68bb1cfb59fc92b2b29	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 11a-Hydroxyprogesterone Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-006y-9800000000-c9be24b1a08fbdae7688	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 10V, Positive-QTOF	splash10-03e9-0019000000-bf6b2487f64f20d9b0bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 20V, Positive-QTOF	splash10-03ej-0396000000-92a340550f7481b38022	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 40V, Positive-QTOF	splash10-0zfu-4191000000-1c0ef35ebf478850133d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 10V, Negative-QTOF	splash10-004i-0009000000-f02ca96a4e201dad8f5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 20V, Negative-QTOF	splash10-004i-0019000000-394e7b1e14943d144acf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 40V, Negative-QTOF	splash10-03dr-1195000000-470cc2622e09566ebf95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 10V, Negative-QTOF	splash10-004i-0009000000-3acdbd949ad93c49c37e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 20V, Negative-QTOF	splash10-004i-0029000000-7853a5e8535805da7f8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 40V, Negative-QTOF	splash10-000t-0192000000-a1d7b9a7a78d30b7da27	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 10V, Positive-QTOF	splash10-001i-0009000000-bbcb8feda689de8948d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 20V, Positive-QTOF	splash10-03ei-1293000000-97a70cab30be8e37a1a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11a-Hydroxyprogesterone 40V, Positive-QTOF	splash10-08fu-3690000000-bfbef046ba46172a3844	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022318

KNApSAcK ID

Not Available

Chemspider ID

389106

KEGG Compound ID

C03747

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5873

PubChem Compound

440105

PDB ID

Not Available

ChEBI ID

16076

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

11b-Hydroxylation of steroids. (1957), GB 769999 19570313 CAN 51:64205 AN 1957:64205

Material Safety Data Sheet (MSDS)

Not Available

General References

Blau N, Zachmann M, Kempken B, Staudenmann W, Mohr E, Curtius HC: Identification of new steroids in patients with 17 alpha-hydroxylase deficiency by capillary gas chromatography/mass spectrometry. Biomed Environ Mass Spectrom. 1987 Nov;14(11):633-7. [PubMed:2962669 ]
van der Willigen AH, Peereboom-Wynia JD, van Joost T, Stolz E: A preliminary study of the effect of 11a-hydroxyprogesterone on the hair growth in men suffering from androgenetic alopecia. Acta Derm Venereol. 1987;67(1):82-5. [PubMed:2436423 ]
Iudaev NA, Afinogenova SA: [Pathways of corticosteroid biosynthesis in human adrenals (Itsenko-Cushing disease)]. Biokhimiia. 1976 Sep;41(9):1619-27. [PubMed:974176 ]

Showing metabocard for 11a-Hydroxyprogesterone (HMDB0000920)

MOL for HMDB0000920 (11a-Hydroxyprogesterone)

3D MOL for HMDB0000920 (11a-Hydroxyprogesterone)

3D SDF for HMDB0000920 (11a-Hydroxyprogesterone)

3D-SDF for HMDB0000920 (11a-Hydroxyprogesterone)

PDB for HMDB0000920 (11a-Hydroxyprogesterone)

3D PDB for HMDB0000920 (11a-Hydroxyprogesterone)

SMILES for HMDB0000920 (11a-Hydroxyprogesterone)

INCHI for HMDB0000920 (11a-Hydroxyprogesterone)

Structure for HMDB0000920 (11a-Hydroxyprogesterone)

3D Structure for HMDB0000920 (11a-Hydroxyprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra