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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-18 09:04:45 UTC

Update Date

2022-03-07 02:49:11 UTC

HMDB ID

HMDB0001939

Secondary Accession Numbers

HMDB01939

Metabolite Identification

Common Name

Medroxyprogesterone

Description

Medroxyprogesterone, or MP is a progestin (synthetic progestogen). MP is not used medically, as it is over two orders of magnitude less potent than medroxyprogesterone acetate (MPA); a derivative of MP (PMID: 16784762 ). MP may be formed via the metabolism of MPA. Medroxyprogesterone acetate is used to treat conditions such as absent or irregular menstrual periods, or abnormal uterine bleeding. Synthetic progestogens are widely used to simulate the effects of progesterone; a natural female sex hormone. Progesterone is essential for endometrial receptivity, embryo implantation, and the successful establishment of pregnancy. A low progesterone concentration or an insufficient response to progesterone can cause infertility and pregnancy loss (PMID: 20104424 ). In addition to progestagenic activity, MP is also a weak antiandrogen in vitro (PMID: 29990947 ). Medroxyprogesterone is only found in individuals that have used or taken MPA.

Structure

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

Untitled Document-5
  Mrv1652305271900202D          

 28 31  0  0  0  0            999 V2000
   -2.1951   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.4728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4806   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6628   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.4728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0517   -0.0603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3772   -0.0603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3772    0.7647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6628    1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.0196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4022    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    1.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 17 23  1  6  0  0  0
  7 24  1  6  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 28  2  0  0  0  0
M  END

HMDB0001939
     RDKit          3D
Medroxyprogesterone
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.3634   -1.3715    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -0.3302    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    0.1599   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0400    0.6527 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0217   -0.6865    1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5439    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    2.0660    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.8267    0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2115    0.7172   -0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1663    1.8624    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.5738   -0.8865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2867    2.6866   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.3342   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.3922    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.8083    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -1.0748    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.6710    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -2.0315    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.8751   -0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9713   -1.3439   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.6028    0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1808   -1.6964    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.3980   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.0679   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4519    0.5956   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -1.4194    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -2.3308    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157   -1.0965    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -0.1100    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    2.0774    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.6568    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.6970    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.6851   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.3757    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.5413   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.7870   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.7980    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2930   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    3.4479   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    2.3178   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    3.1244   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    1.3151    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -2.6196    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -1.0890    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -2.8089   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -2.5965    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -2.4295   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -1.1493   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.8262   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -0.3929    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -2.1420    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.5479   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.1653   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.6108   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.1014   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.0038   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.4755   -1.4105 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  1
  4  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  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24  4  1  0
 24  8  1  0
 21  9  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  6
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

Untitled Document-5
  Mrv1652305271900202D          

 28 31  0  0  0  0            999 V2000
   -2.1951   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.4728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4806   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6628   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.4728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0517   -0.0603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3772   -0.0603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3772    0.7647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6628    1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.0196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4022    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    1.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 17 23  1  6  0  0  0
  7 24  1  6  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001939

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1

> <INCHI_KEY>
FRQMUZJSZHZSGN-HBNHAYAOSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.073591801354276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.6881983740000015

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.60796918470648

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699646357350076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.804965370680798

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.65389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001939
     RDKit          3D
Medroxyprogesterone
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.3634   -1.3715    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -0.3302    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    0.1599   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0400    0.6527 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0217   -0.6865    1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5439    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    2.0660    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.8267    0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2115    0.7172   -0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1663    1.8624    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.5738   -0.8865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2867    2.6866   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.3342   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.3922    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.8083    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -1.0748    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.6710    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -2.0315    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.8751   -0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9713   -1.3439   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.6028    0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1808   -1.6964    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.3980   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.0679   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4519    0.5956   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -1.4194    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -2.3308    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157   -1.0965    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -0.1100    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    2.0774    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.6568    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.6970    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.6851   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.3757    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.5413   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.7870   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.7980    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2930   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    3.4479   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    2.3178   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    3.1244   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    1.3151    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -2.6196    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -1.0890    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -2.8089   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -2.5965    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -2.4295   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -1.1493   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.8262   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -0.3929    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -2.1420    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.5479   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.1653   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.6108   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.1014   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.0038   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.4755   -1.4105 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  1
  4  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  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24  4  1  0
 24  8  1  0
 21  9  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  6
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-5                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.098  -0.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.098  -2.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.764  -3.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.430  -2.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.430  -0.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.764  -0.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.097  -3.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.237  -2.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.237  -0.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.097  -0.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.571  -0.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.571   1.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.237   2.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.097   1.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.036  -0.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.941   0.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.036   1.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.617   2.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.430   0.657   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       1.237   0.657   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.097  -1.653   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.571  -1.653   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0       5.431   2.554   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.097  -4.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.023   3.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.533   4.078   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.111   4.733   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.431  -3.193   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    5    1                                                       
CONECT    7    4    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   21                                             
CONECT   11    9   12   15   22                                             
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   23   25                                             
CONECT   18   12                                                            
CONECT   19    5                                                            
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   17                                                            
CONECT   24    7                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0001939
HETATM    1  C1  UNL     1       5.363  -1.371   0.706  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.513  -0.330   0.044  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.961   0.160  -0.986  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.215   0.040   0.653  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.022  -0.687   1.818  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.244   1.544   0.913  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.840   2.066   0.553  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.076   0.827   0.515  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.212   0.717  -0.165  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.166   1.862   0.047  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.330   1.574  -0.886  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.287   2.687  -1.025  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.971   0.334  -0.293  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.211   0.392   0.129  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.810  -0.808   0.699  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.027  -1.075   0.547  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.859  -1.671   1.464  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.760  -2.032   0.496  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.156  -0.875  -0.233  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.971  -1.344  -1.687  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.794  -0.603   0.385  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.181  -1.696   0.249  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.459  -1.398  -0.447  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.039  -0.068  -0.285  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.452   0.596  -1.579  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.078  -1.419   1.772  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.207  -2.331   0.215  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.416  -1.097   0.627  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.801  -0.110   2.586  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.984   2.077   0.320  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.431   1.657   2.010  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.522   2.697   1.407  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.854   2.685  -0.338  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.088   0.376   1.543  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.187   0.541  -1.260  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.641   2.787  -0.183  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.523   1.798   1.105  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.903   1.293  -1.865  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.816   3.448  -1.708  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.170   2.318  -1.589  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.654   3.124  -0.100  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.818   1.315   0.061  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.344  -2.620   1.779  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.466  -1.089   2.297  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.169  -2.809  -0.207  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.006  -2.596   1.100  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.204  -2.430  -1.799  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.966  -1.149  -2.065  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.680  -0.826  -2.362  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.984  -0.393   1.457  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.439  -2.142   1.254  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.329  -2.548  -0.291  1.00  0.00           H  
HETATM   53  H28 UNL     1       2.224  -2.165  -0.123  1.00  0.00           H  
HETATM   54  H29 UNL     1       1.328  -1.611  -1.544  1.00  0.00           H  
HETATM   55  H30 UNL     1       3.018  -0.101  -2.233  1.00  0.00           H  
HETATM   56  H31 UNL     1       1.557   1.004  -2.086  1.00  0.00           H  
HETATM   57  H32 UNL     1       3.106   1.475  -1.410  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5    6   24
CONECT    5   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   24   34
CONECT    9   10   21   35
CONECT   10   11   36   37
CONECT   11   12   13   38
CONECT   12   39   40   41
CONECT   13   14   14   19
CONECT   14   15   42
CONECT   15   16   16   17
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   21
CONECT   20   47   48   49
CONECT   21   22   50
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25
CONECT   25   55   56   57
END

HMDB0001939
     RDKit          3D
Medroxyprogesterone
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.3634   -1.3715    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -0.3302    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    0.1599   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0400    0.6527 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0217   -0.6865    1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5439    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    2.0660    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.8267    0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2115    0.7172   -0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1663    1.8624    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.5738   -0.8865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2867    2.6866   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    0.3342   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.3922    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.8083    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -1.0748    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.6710    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -2.0315    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.8751   -0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9713   -1.3439   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.6028    0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1808   -1.6964    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.3980   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.0679   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4519    0.5956   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -1.4194    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -2.3308    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157   -1.0965    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -0.1100    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    2.0774    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    1.6568    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.6970    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.6851   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.3757    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.5413   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.7870   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.7980    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.2930   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    3.4479   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    2.3178   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    3.1244   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    1.3151    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -2.6196    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -1.0890    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -2.8089   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -2.5965    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -2.4295   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -1.1493   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.8262   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -0.3929    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -2.1420    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.5479   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.1653   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.6108   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.1014   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.0038   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.4755   -1.4105 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  1
  4  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  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24  4  1  0
 24  8  1  0
 21  9  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  6
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione	ChEBI
17-Hydroxy-6alpha-methylprogesterone	ChEBI
17alpha-Hydroxy-6alpha-methylprogesterone	ChEBI
6alpha-Methyl-17alpha-hydroxyprogesterone	ChEBI
6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione	ChEBI
Medroxiprogesterona	ChEBI
Medroxyprogesteron	ChEBI
Medroxyprogesteronum	ChEBI
Farlutal inyectable	Kegg
17-Hydroxy-6a-methyl-pregn-4-ene-3,20-dione	Generator
17-Hydroxy-6α-methyl-pregn-4-ene-3,20-dione	Generator
17-Hydroxy-6a-methylprogesterone	Generator
17-Hydroxy-6α-methylprogesterone	Generator
17a-Hydroxy-6a-methylprogesterone	Generator
17Α-hydroxy-6α-methylprogesterone	Generator
6a-Methyl-17a-hydroxyprogesterone	Generator
6Α-methyl-17α-hydroxyprogesterone	Generator
6a-Methyl-4-pregnen-17a-ol-3,20-dione	Generator
6Α-methyl-4-pregnen-17α-ol-3,20-dione	Generator
Cycrin	HMDB
Depo-provera	HMDB
Depo-subq provera 104	HMDB
Farlutal	HMDB
Medrossiprogesterone	HMDB
Medroxiprogesteronum	HMDB
Medroxyprogesterone acetate	HMDB
Provera	HMDB
17 alpha Hydroxy 6 alpha methylprogesterone	HMDB
Medroxyprogesterone strakan brand	HMDB
Strakan brand OF medroxyprogesterone	HMDB
17 alpha-Hydroxy-6 alpha-methylprogesterone	HMDB
Adgyn medro	HMDB
Methylhydroxyprogesterone	HMDB

Chemical Formula

C₂₂H₃₂O₃

Average Molecular Weight

344.4877

Monoisotopic Molecular Weight

344.23514489

IUPAC Name

(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

520-85-4

SMILES

[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1

InChI Key

FRQMUZJSZHZSGN-HBNHAYAOSA-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
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

17alpha-hydroxy steroid (CHEBI:6715 )
3-oxo Delta(4)-steroid (CHEBI:6715 )
20-oxo steroid (CHEBI:6715 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030176 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0001939)
Cell membrane (HMDB: HMDB0001939)

Biofluid or Excreta

Urine (HMDB: HMDB0001939)

Tissue substructure

Hepatic tissue (HMDB: HMDB0001939)

Cellular substructure

Membrane (HMDB: HMDB0001939)
Extracellular (HMDB: HMDB0001939)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001939)

Source

Exogenous

Food

Food (HMDB: HMDB0001939)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0001939)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0001939)

Cellular process

Cell signaling (HMDB: HMDB0001939)

System process

Reproduction (HMDB: HMDB0001939)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0001939)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0001939)

Molecular messenger

Hormone (HMDB: HMDB0001939)

Industrial application

Emulsifier (HMDB: HMDB0001939)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001939)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.69	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.8	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	98.65 m³·mol⁻¹	ChemAxon
Polarizability	40.07 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]+	183.113	31661259
DarkChem	[M-H]-	177.758	31661259
AllCCS	[M+H]+	185.842	32859911
AllCCS	[M-H]-	192.024	32859911
DeepCCS	[M-2H]-	216.989	30932474
DeepCCS	[M+Na]+	191.178	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	188.4	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medroxyprogesterone	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	3829.2	Standard polar	33892256
Medroxyprogesterone	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	2829.0	Standard non polar	33892256
Medroxyprogesterone	[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C	3058.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Medroxyprogesterone,1TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3046.1	Semi standard non polar	33892256
Medroxyprogesterone,1TMS,isomer #2	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2931.1	Semi standard non polar	33892256
Medroxyprogesterone,1TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2949.4	Semi standard non polar	33892256
Medroxyprogesterone,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2950.2	Semi standard non polar	33892256
Medroxyprogesterone,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2908.1	Standard non polar	33892256
Medroxyprogesterone,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3232.6	Standard polar	33892256
Medroxyprogesterone,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2995.1	Semi standard non polar	33892256
Medroxyprogesterone,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2867.7	Standard non polar	33892256
Medroxyprogesterone,2TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3296.4	Standard polar	33892256
Medroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2870.7	Semi standard non polar	33892256
Medroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2861.2	Standard non polar	33892256
Medroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3348.5	Standard polar	33892256
Medroxyprogesterone,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2886.9	Semi standard non polar	33892256
Medroxyprogesterone,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2936.6	Standard non polar	33892256
Medroxyprogesterone,3TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3274.8	Standard polar	33892256
Medroxyprogesterone,1TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3276.6	Semi standard non polar	33892256
Medroxyprogesterone,1TBDMS,isomer #2	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3192.7	Semi standard non polar	33892256
Medroxyprogesterone,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3210.6	Semi standard non polar	33892256
Medroxyprogesterone,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3467.5	Semi standard non polar	33892256
Medroxyprogesterone,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3375.9	Standard non polar	33892256
Medroxyprogesterone,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3446.5	Standard polar	33892256
Medroxyprogesterone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3500.0	Semi standard non polar	33892256
Medroxyprogesterone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3371.2	Standard non polar	33892256
Medroxyprogesterone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3501.9	Standard polar	33892256
Medroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3370.3	Semi standard non polar	33892256
Medroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3314.1	Standard non polar	33892256
Medroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3564.4	Standard polar	33892256
Medroxyprogesterone,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3626.1	Semi standard non polar	33892256
Medroxyprogesterone,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3581.6	Standard non polar	33892256
Medroxyprogesterone,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	3517.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Medroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00tf-4297000000-cd7180f050ed3c53c6ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medroxyprogesterone GC-MS (1 TMS) - 70eV, Positive	splash10-0uki-2297500000-c6975631306bc23561a4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-000i-1339000000-b79365e841d4bec0f180	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-00dj-3910000000-9983023f32301e1fba4f	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-00dj-8900000000-79ac294ddbd774821e12	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone LC-ESI-qTof , Positive-QTOF	splash10-0002-0319000000-a0d745584bc883eda4a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone , positive-QTOF	splash10-0002-0319000000-a0d745584bc883eda4a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone , positive-QTOF	splash10-00di-4931000000-13a32e65d38099780615	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 20V, Positive-QTOF	splash10-0002-0219000000-053fe09f5f581304e489	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 30V, Positive-QTOF	splash10-00di-0931000000-cf29ab5c482da194c793	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 10V, Positive-QTOF	splash10-0002-0009000000-dce8dfd249bbc8536b02	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 35V, Positive-QTOF	splash10-006t-2926000000-27ffccce12006e18344a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 40V, Positive-QTOF	splash10-00di-0910000000-b3401643e191b15ec5c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 50V, Positive-QTOF	splash10-00di-0900000000-e3c170bb53acd6540911	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 35V, Positive-QTOF	splash10-006t-3907000000-e2ef8aee0b8ef98652d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 20V, Negative-QTOF	splash10-0002-0097000000-9c484cc7f2b792d00c25	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 10V, Negative-QTOF	splash10-0006-0019000000-435bcb637366453b98bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 20V, Positive-QTOF	splash10-0002-0209000000-8f976444cc5262c1c92c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 50V, Positive-QTOF	splash10-00di-0900000000-0b0c65efe5b7c9520650	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 30V, Negative-QTOF	splash10-0002-0096000000-c57e97b64656d5c2454b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medroxyprogesterone 40V, Negative-QTOF	splash10-0002-0090000000-e6ace08882d55359ec8d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medroxyprogesterone 10V, Positive-QTOF	splash10-0002-0009000000-860975266cd1b971e6ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medroxyprogesterone 20V, Positive-QTOF	splash10-0fvj-0189000000-ec97befb496198e1f69f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medroxyprogesterone 40V, Positive-QTOF	splash10-0udr-1691000000-2eabdaeb463f59c27177	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medroxyprogesterone 10V, Negative-QTOF	splash10-0006-0009000000-eabfc17143af207764c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medroxyprogesterone 20V, Negative-QTOF	splash10-0f6x-0029000000-3cbdd488660baed87ee9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medroxyprogesterone 40V, Negative-QTOF	splash10-00g0-0094000000-1cee9f40fb0d5cf31715	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	2012-12-05	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

FDB022754

KNApSAcK ID

Not Available

Chemspider ID

10185

KEGG Compound ID

C07119

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Medroxyprogesterone

METLIN ID

1094

PubChem Compound

10631

PDB ID

Not Available

ChEBI ID

6715

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)

Download (PDF)

General References

Pullen MA, Laping N, Edwards R, Bray J: Determination of conformational changes in the progesterone receptor using ELISA-like assays. Steroids. 2006 Sep;71(9):792-8. doi: 10.1016/j.steroids.2006.05.009. Epub 2006 Jun 19. [PubMed:16784762 ]
Young SL, Lessey BA: Progesterone function in human endometrium: clinical perspectives. Semin Reprod Med. 2010 Jan;28(1):5-16. doi: 10.1055/s-0029-1242988. Epub 2010 Jan 26. [PubMed:20104424 ]
Sauer P, Borik A, Golovko O, Grabic R, Stanova AV, Valentova O, Stara A, Sandova M, Kocour Kroupova H: Do progestins contribute to (anti-)androgenic activities in aquatic environments? Environ Pollut. 2018 Nov;242(Pt A):417-425. doi: 10.1016/j.envpol.2018.06.104. Epub 2018 Jul 4. [PubMed:29990947 ]

Enzymes

Enzyme Details

1. Cholesterol side-chain cleavage enzyme, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:: CYP11A1
Uniprot ID:: P05108
Molecular weight:: 60101.87

Enzyme Details

2. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

3. Progesterone receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Isoform A is inactive in stimulating c-Src/MAPK signaling on hormone stimulation
Gene Name:: PGR
Uniprot ID:: P06401
Molecular weight:: 98980.0

Enzyme Details

4. Estrogen receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Can activate the transcriptional activity of TFF1
Gene Name:: ESR1
Uniprot ID:: P03372
Molecular weight:: 66215.4

Showing metabocard for Medroxyprogesterone (HMDB0001939)

MOL for HMDB0001939 (Medroxyprogesterone)

3D MOL for HMDB0001939 (Medroxyprogesterone)

3D SDF for HMDB0001939 (Medroxyprogesterone)

3D-SDF for HMDB0001939 (Medroxyprogesterone)

PDB for HMDB0001939 (Medroxyprogesterone)

3D PDB for HMDB0001939 (Medroxyprogesterone)

SMILES for HMDB0001939 (Medroxyprogesterone)

INCHI for HMDB0001939 (Medroxyprogesterone)

Structure for HMDB0001939 (Medroxyprogesterone)

3D Structure for HMDB0001939 (Medroxyprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes