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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:14 UTC

Update Date

2021-09-14 15:40:18 UTC

HMDB ID

HMDB0061065

Secondary Accession Numbers

HMDB61065

Metabolite Identification

Common Name

1-beta-hydroxymedroxyprogesterone

Description

1-beta-hydroxymedroxyprogesterone is a metabolite of medroxyprogesterone. Medroxyprogesterone, also known as 17α-hydroxy-6α-methylprogesterone, and abbreviated as MP, is a steroidal progestin drug which was never marketed for use in humans. An acylated derivative, medroxyprogesterone acetate (MPA), is clinically used as a pharmaceutical medicine. Compared to MPA, MP is over two orders of magnitude less potent as a progestogen. As such, MP itself is not used clinically, though it has seen limited use in veterinary medicine under the trade name Controlestril in France. (Wikipedia)

Structure

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

  Mrv0541 07091309162D          

 26 29  0  0  0  0            999 V2000
    1.4978    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5996   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8799   -1.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  1  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  6  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  6  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  6  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 19 25  1  6  0  0  0
 22 26  1  1  0  0  0
M  END

HMDB0061065
     RDKit          3D
1-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2889   -0.1916   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -1.2661   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.4301   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -1.1530    0.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913   -2.4040    0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -0.3818    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.3956    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.3399    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    0.1428    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    1.5537    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    2.1559    0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2175    3.3501    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.1093   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    1.2416    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.1888   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    0.3828    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.0945   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.3207   -0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5222   -2.4621   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.1375   -0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4757    0.0296   -2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.1910   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.5142   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.3260   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.4238   -0.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4267    0.9118   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    0.5189    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.3324   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -0.5980   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -2.9763    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.2996    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.0609    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.2570    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.4282    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -1.4103    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.4828    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    2.2334    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.6212    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    2.5129   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    4.0125    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    3.0764    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    3.9610    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.1449    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -1.9230   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.1085   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.4360    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -3.2660   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    0.5684   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9933   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.4799   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.5463   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -1.9116   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -2.2634   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -2.3467   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.9405   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.7070   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.2997   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.8923   -1.7452 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
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25  4  1  0
 25  8  1  0
 22  9  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

  Mrv0541 07091309162D          

 26 29  0  0  0  0            999 V2000
    1.4978    2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5996   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8799   -1.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  1  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  6  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  6  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  6  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 19 25  1  6  0  0  0
 22 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061065

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)[C@H](O)CC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)20(16,3)7-5-17(15)21(4)18(12)10-14(24)11-19(21)25/h10,12,15-17,19,25-26H,5-9,11H2,1-4H3/t12-,15?,16?,17?,19+,20-,21+,22-/m0/s1

> <INCHI_KEY>
KTYQBYVMFWLJBV-FEJNQOGGSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87581824888641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,8S,14R,15S)-14-acetyl-3,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.613294767000001

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.447767912746656

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.691825229526927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042515358343026

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
100.01539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,8S,14R,15S)-14-acetyl-3,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061065
     RDKit          3D
1-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2889   -0.1916   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -1.2661   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.4301   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -1.1530    0.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913   -2.4040    0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -0.3818    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.3956    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.3399    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    0.1428    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    1.5537    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    2.1559    0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2175    3.3501    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.1093   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    1.2416    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.1888   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    0.3828    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.0945   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.3207   -0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5222   -2.4621   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.1375   -0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4757    0.0296   -2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.1910   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.5142   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.3260   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.4238   -0.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4267    0.9118   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    0.5189    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.3324   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -0.5980   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -2.9763    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.2996    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.0609    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.2570    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.4282    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -1.4103    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.4828    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    2.2334    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.6212    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    2.5129   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    4.0125    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    3.0764    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    3.9610    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.1449    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -1.9230   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.1085   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.4360    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -3.2660   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    0.5684   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9933   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.4799   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.5463   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -1.9116   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -2.2634   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -2.3467   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.9405   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.7070   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.2997   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.8923   -1.7452 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
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25  4  1  0
 25  8  1  0
 22  9  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       2.796   4.573   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.445   0.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.811   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.453  -0.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.397  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.976  -1.984   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.380  -2.127   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.826  -1.800   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    7   17                                                       
CONECT    6    8   16                                                       
CONECT    7    5   20                                                       
CONECT    8    6   22                                                       
CONECT    9   12   15                                                       
CONECT   10   14   18                                                       
CONECT   11   14   19                                                       
CONECT   12    1    9   18                                                  
CONECT   13    2   22   23                                                  
CONECT   14   10   11   24                                                  
CONECT   15    9   16   17                                                  
CONECT   16    6   15   20                                                  
CONECT   17    5   15   21                                                  
CONECT   18   10   12   21                                                  
CONECT   19   11   21   25                                                  
CONECT   20    3    7   16   22                                             
CONECT   21    4   17   18   19                                             
CONECT   22    8   13   20   26                                             
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   19                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0061065
HETATM    1  C1  UNL     1       5.289  -0.192  -0.532  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.410  -1.266  -0.067  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.800  -2.430  -0.276  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.134  -1.153   0.611  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.591  -2.404   0.941  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.228  -0.382   1.914  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.908   0.396   2.046  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.055  -0.340   1.066  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.282   0.143   0.788  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.599   1.554   1.173  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.602   2.156   0.177  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.217   3.350   0.848  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.610   1.109  -0.107  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.871   1.242   0.220  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.837   0.189  -0.075  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.066   0.383   0.181  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.387  -1.095  -0.669  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.921  -1.321  -0.293  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.522  -2.462  -0.939  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.170  -0.137  -0.786  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.476   0.030  -2.267  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.680  -0.191  -0.641  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.080  -1.514  -0.981  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.415  -1.326  -1.138  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.028  -0.424  -0.121  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.427   0.912  -0.645  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.498   0.519   0.324  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.962   0.332  -1.440  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.295  -0.598  -0.767  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.349  -2.976   1.194  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.091   0.300   1.845  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.374  -1.061   2.769  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.568   0.257   3.091  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.141   1.428   1.777  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.022  -1.410   1.440  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.014  -0.483   1.397  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.238   2.233   1.280  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.149   1.621   2.161  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.078   2.513  -0.733  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.367   4.012   1.163  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.749   3.076   1.787  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.842   3.961   0.181  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.247   2.145   0.726  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.947  -1.923  -0.179  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.495  -1.109  -1.769  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.913  -1.436   0.809  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.926  -3.266  -0.487  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.431   0.568  -2.334  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.635  -0.993  -2.679  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.649   0.480  -2.819  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.275   0.546  -1.375  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.495  -1.912  -1.932  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.296  -2.263  -0.173  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.868  -2.347  -1.147  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.561  -0.941  -2.189  1.00  0.00           H  
HETATM   56  H30 UNL     1       1.645   1.707  -0.562  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.272   1.300  -0.041  1.00  0.00           H  
HETATM   58  H32 UNL     1       2.657   0.892  -1.745  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5    6   25
CONECT    5   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   25   35
CONECT    9   10   22   36
CONECT   10   11   37   38
CONECT   11   12   13   39
CONECT   12   40   41   42
CONECT   13   14   14   20
CONECT   14   15   43
CONECT   15   16   16   17
CONECT   17   18   44   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22
CONECT   21   48   49   50
CONECT   22   23   51
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   26
CONECT   26   56   57   58
END

HMDB0061065
     RDKit          3D
1-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2889   -0.1916   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -1.2661   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.4301   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -1.1530    0.6107 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913   -2.4040    0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -0.3818    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.3956    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.3399    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    0.1428    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    1.5537    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    2.1559    0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2175    3.3501    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.1093   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    1.2416    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.1888   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    0.3828    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.0945   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.3207   -0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5222   -2.4621   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.1375   -0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4757    0.0296   -2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.1910   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.5142   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.3260   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.4238   -0.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4267    0.9118   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    0.5189    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.3324   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -0.5980   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -2.9763    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.2996    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.0609    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.2570    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.4282    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -1.4103    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.4828    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    2.2334    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.6212    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    2.5129   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    4.0125    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    3.0764    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    3.9610    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.1449    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -1.9230   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.1085   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.4360    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -3.2660   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    0.5684   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9933   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.4799   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.5463   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -1.9116   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -2.2634   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -2.3467   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.9405   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.7070   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.2997   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.8923   -1.7452 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
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25  4  1  0
 25  8  1  0
 22  9  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  1
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-b-Hydroxymedroxyprogesterone	Generator
1-Β-hydroxymedroxyprogesterone	Generator

Chemical Formula

C₂₂H₃₂O₄

Average Molecular Weight

360.4871

Monoisotopic Molecular Weight

360.230059512

IUPAC Name

(2R,3R,8S,14R,15S)-14-acetyl-3,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

(2R,3R,8S,14R,15S)-14-acetyl-3,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)[C@H](O)CC(=O)C=C12

InChI Identifier

InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)20(16,3)7-5-17(15)21(4)18(12)10-14(24)11-19(21)25/h10,12,15-17,19,25-26H,5-9,11H2,1-4H3/t12-,15?,16?,17?,19+,20-,21+,22-/m0/s1

InChI Key

KTYQBYVMFWLJBV-FEJNQOGGSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061065)

Organ

Kidney (HMDB: HMDB0061065)
Liver (HMDB: HMDB0061065)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061065)

Cellular substructure

Cytoplasm (HMDB: HMDB0061065)
Membrane (HMDB: HMDB0061065)

Source

Endogenous

Endogenous (HMDB: HMDB0061065)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.02 m³·mol⁻¹	ChemAxon
Polarizability	40.88 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]+	183.666	31661259
DarkChem	[M-H]-	176.916	31661259
DeepCCS	[M-2H]-	222.063	30932474
DeepCCS	[M+Na]+	197.91	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-beta-hydroxymedroxyprogesterone	C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)[C@H](O)CC(=O)C=C12	3654.1	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone	C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)[C@H](O)CC(=O)C=C12	2850.0	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone	C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)[C@H](O)CC(=O)C=C12	3166.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-beta-hydroxymedroxyprogesterone,1TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3197.3	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,1TMS,isomer #2	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3151.3	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,1TMS,isomer #3	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3029.6	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3071.6	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3112.8	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3006.6	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3078.9	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TMS,isomer #4	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	2984.9	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	2987.9	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TMS,isomer #6	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	2916.5	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	2978.8	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3061.4	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3303.9	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3022.1	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3058.0	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3356.5	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	2919.1	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3069.6	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3470.6	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	2893.8	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3040.7	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3462.9	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,4TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	2923.6	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,4TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3083.8	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,4TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@]4(C)C3CC[C@@]21C	3328.9	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3435.2	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #2	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3369.8	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #3	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3269.4	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3315.2	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3551.1	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3474.0	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3552.6	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #4	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3416.2	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3450.0	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3379.1	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3603.1	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3743.4	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3563.9	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3649.8	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3744.2	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3610.7	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3600.7	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3742.0	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@]4(C)C3CC[C@@]21C	3708.1	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3524.8	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3724.7	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3725.8	Standard polar	33892256
1-beta-hydroxymedroxyprogesterone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3719.3	Semi standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3900.6	Standard non polar	33892256
1-beta-hydroxymedroxyprogesterone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)C3CC[C@@]21C	3609.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-beta-hydroxymedroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-2496000000-037f95d1a52ca8f0ffcb	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-beta-hydroxymedroxyprogesterone GC-MS (2 TMS) - 70eV, Positive	splash10-000m-3046900000-fa9979139bb424e1e176	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-beta-hydroxymedroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 10V, Positive-QTOF	splash10-01ox-0019000000-82831ff1695a2bf8818a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 20V, Positive-QTOF	splash10-009f-0198000000-1c36a3148640ffafa9b8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 40V, Positive-QTOF	splash10-02t9-1390000000-6c1d1907d904ecace0c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-3439a7f9fb6fb45972de	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 20V, Negative-QTOF	splash10-0aov-0039000000-72f5c1264989365ebaa8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 40V, Negative-QTOF	splash10-000l-0097000000-771285b1224724fe4e4e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 10V, Positive-QTOF	splash10-03dl-0019000000-93a2c61f1ecb526680a7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 20V, Positive-QTOF	splash10-06tf-0769000000-39c27a83a142c0a01099	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 40V, Positive-QTOF	splash10-0a4i-3590000000-411d15b1e8abe9f60b04	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-69b9529b8aba70ec59d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 20V, Negative-QTOF	splash10-0a4l-0019000000-5c2a345b64fe5d725c52	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-hydroxymedroxyprogesterone 40V, Negative-QTOF	splash10-0670-0039000000-9e444e31c1dd0224241f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770018

PDB ID

Not Available

ChEBI ID

175640

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-beta-hydroxymedroxyprogesterone (HMDB0061065)

MOL for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

3D MOL for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

3D SDF for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

3D-SDF for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

PDB for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

3D PDB for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

SMILES for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

INCHI for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

Structure for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

3D Structure for HMDB0061065 (1-beta-hydroxymedroxyprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra