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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:06 UTC

Update Date

2021-09-14 15:45:27 UTC

HMDB ID

HMDB0061063

Secondary Accession Numbers

HMDB61063

Metabolite Identification

Common Name

6-beta-hydroxymedroxyprogesterone

Description

6-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
   -0.7353   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1817   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9868   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    0.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19  2  1  1  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  6  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  1  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  6  0  0  0
M  END

HMDB0061063
     RDKit          3D
6-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2780    1.4898   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    0.2733    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.4573    0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.0199   -0.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9912    0.9714   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.3363   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -1.5600   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -1.1750   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.9348   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.3171    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -1.5472    1.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6113   -2.7579    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -1.7229    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.2888    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -0.1352    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    1.0180    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    1.3379    0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.8078   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.1951   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.7710   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0536    2.0003    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.4204   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.5130   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.2322    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -0.1019    0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5612   -0.5021    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    1.3231   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    1.7660   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    2.3644    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.7211   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.1594   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -1.2439   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -0.9723   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -2.6270   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -2.1051    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.7258   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.2757    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5968    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -3.3017   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -2.4207   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -3.5085    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -2.4445    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -0.9106    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    1.7776   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    2.8676   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    0.2723   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    1.9536   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.9327    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    2.0064    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    2.9400    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.3137   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    1.8056   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    2.4814   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.4499    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.0035    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.4733    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.2324    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -0.6196    2.4870 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  6
  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  1
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25  4  1  0
 25  8  1  0
 22  9  1  0
 20 14  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
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 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
   -0.7353   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1817   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9868   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    0.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19  2  1  1  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  6  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  1  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061063

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-13(23)22(26)10-7-17-15-12-21(4,25)18-11-14(24)5-8-19(18,2)16(15)6-9-20(17,22)3/h11,15-17,25-26H,5-10,12H2,1-4H3/t15?,16?,17?,19-,20+,21-,22+/m1/s1

> <INCHI_KEY>
KQYLOJBPZSTTRA-DLUZLJMTSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73710138080202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.4509448790000006

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.388586319387986

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.690668734050462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0700467224850705

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
100.25899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061063
     RDKit          3D
6-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2780    1.4898   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    0.2733    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.4573    0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.0199   -0.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9912    0.9714   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.3363   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -1.5600   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -1.1750   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.9348   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.3171    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -1.5472    1.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6113   -2.7579    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -1.7229    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.2888    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -0.1352    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    1.0180    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    1.3379    0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.8078   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.1951   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.7710   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0536    2.0003    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.4204   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.5130   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.2322    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -0.1019    0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5612   -0.5021    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    1.3231   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    1.7660   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    2.3644    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.7211   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.1594   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -1.2439   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -0.9723   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -2.6270   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -2.1051    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.7258   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.2757    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5968    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -3.3017   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -2.4207   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -3.5085    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -2.4445    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -0.9106    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    1.7776   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    2.8676   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    0.2723   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    1.9536   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.9327    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    2.0064    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    2.9400    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.3137   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    1.8056   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    2.4814   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.4499    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.0035    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.4733    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.2324    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -0.6196    2.4870 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  6
  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  1
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25  4  1  0
 25  8  1  0
 22  9  1  0
 20 14  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
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 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      -1.373  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.230  -5.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.534  -6.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.616  -0.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.262  -4.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.714  -5.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.513  -2.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.746  -5.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.199  -5.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.239  -3.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.793  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.768  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.849  -4.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.786  -3.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.245  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.238  -4.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.729  -3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.277  -2.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.754  -3.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.206  -4.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.284  -1.258   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667  -4.647   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.842  -3.741   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.302  -3.071   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.754   0.188   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.778  -6.183   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    8   14                                                       
CONECT    6    9   16                                                       
CONECT    7   10   17                                                       
CONECT    8    5   19                                                       
CONECT    9    6   20                                                       
CONECT   10    7   22                                                       
CONECT   11   14   18                                                       
CONECT   12   15   21                                                       
CONECT   13    1   22   23                                                  
CONECT   14    5   11   24                                                  
CONECT   15   12   16   17                                                  
CONECT   16    6   15   19                                                  
CONECT   17    7   15   20                                                  
CONECT   18   11   19   21                                                  
CONECT   19    2    8   16   18                                             
CONECT   20    3    9   17   22                                             
CONECT   21    4   12   18   25                                             
CONECT   22   10   13   20   26                                             
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0061063
HETATM    1  C1  UNL     1       5.278   1.490  -0.321  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.524   0.273   0.069  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.000  -0.457   0.913  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.229  -0.020  -0.569  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.991   0.971  -1.539  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.243  -1.336  -1.318  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.761  -1.560  -1.530  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.213  -1.175  -0.173  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.250  -0.935  -0.174  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.784  -1.317   1.180  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.267  -1.547   1.048  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.611  -2.758   0.248  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.776  -1.723   2.335  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.829  -0.289   0.486  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.147  -0.135   0.630  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.875   1.018   0.151  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.972   1.338   0.610  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.244   1.808  -0.925  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.937   1.195  -1.367  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.084   0.771  -0.184  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.054   2.000   0.740  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.694   0.420  -0.630  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.311   1.513  -0.441  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.404   1.232   0.546  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.068  -0.102   0.398  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.561  -0.502   1.796  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.375   1.323  -0.330  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.980   1.766  -1.360  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.993   2.364   0.319  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.401   0.721  -2.400  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.620  -2.159  -0.655  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.811  -1.244  -2.250  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.343  -0.972  -2.347  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.594  -2.627  -1.727  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.375  -2.105   0.456  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.678  -1.726  -0.869  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.314  -2.276   1.459  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.618  -0.597   1.970  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.769  -3.302  -0.172  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.258  -2.421  -0.615  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.206  -3.508   0.845  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.280  -2.445   2.807  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.746  -0.911   1.138  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.931   1.778  -1.800  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.118   2.868  -0.661  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.152   0.272  -1.947  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.411   1.954  -1.980  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.243   1.933   1.483  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.991   2.006   1.372  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.096   2.940   0.173  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.772   0.314  -1.760  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.838   1.806  -1.401  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.140   2.481  -0.130  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.098   1.450   1.597  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.210   2.004   0.352  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.090  -1.473   1.731  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.237   0.232   2.235  1.00  0.00           H  
HETATM   58  H32 UNL     1       1.699  -0.620   2.487  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   14
CONECT   12   39   40   41
CONECT   13   42
CONECT   14   15   15   20
CONECT   15   16   43
CONECT   16   17   17   18
CONECT   18   19   44   45
CONECT   19   20   46   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

HMDB0061063
     RDKit          3D
6-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.2780    1.4898   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    0.2733    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.4573    0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -0.0199   -0.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9912    0.9714   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.3363   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -1.5600   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -1.1750   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.9348   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.3171    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -1.5472    1.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6113   -2.7579    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -1.7229    2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.2888    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -0.1352    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    1.0180    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    1.3379    0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    1.8078   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.1951   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.7710   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0536    2.0003    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.4204   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.5130   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.2322    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -0.1019    0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5612   -0.5021    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    1.3231   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    1.7660   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    2.3644    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.7211   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.1594   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -1.2439   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -0.9723   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -2.6270   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -2.1051    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.7258   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.2757    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.5968    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -3.3017   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -2.4207   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -3.5085    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -2.4445    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -0.9106    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    1.7776   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    2.8676   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    0.2723   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    1.9536   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.9327    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    2.0064    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    2.9400    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.3137   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    1.8056   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    2.4814   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.4499    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.0035    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.4733    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.2324    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -0.6196    2.4870 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  6
  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  1
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25  4  1  0
 25  8  1  0
 22  9  1  0
 20 14  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
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 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
6-b-Hydroxymedroxyprogesterone	Generator
6-Β-hydroxymedroxyprogesterone	Generator

Chemical Formula

C₂₂H₃₂O₄

Average Molecular Weight

360.4871

Monoisotopic Molecular Weight

360.230059512

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C22H32O4/c1-13(23)22(26)10-7-17-15-12-21(4,25)18-11-14(24)5-8-19(18,2)16(15)6-9-20(17,22)3/h11,15-17,25-26H,5-10,12H2,1-4H3/t15?,16?,17?,19-,20+,21-,22+/m1/s1

InChI Key

KQYLOJBPZSTTRA-DLUZLJMTSA-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
6-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

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061063)
Liver (HMDB: HMDB0061063)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061063)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061063)

Cellular substructure

Cytoplasm (HMDB: HMDB0061063)
Membrane (HMDB: HMDB0061063)

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	0.019 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.45	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3.1	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	100.26 m³·mol⁻¹	ChemAxon
Polarizability	40.74 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]+	183.873	31661259
DarkChem	[M-H]-	179.727	31661259
DeepCCS	[M-2H]-	209.65	30932474
DeepCCS	[M+Na]+	184.764	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.8	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-beta-hydroxymedroxyprogesterone	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C	4199.3	Standard polar	33892256
6-beta-hydroxymedroxyprogesterone	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C	2808.5	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C	3080.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-beta-hydroxymedroxyprogesterone,1TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3231.9	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,1TMS,isomer #2	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3225.6	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,1TMS,isomer #3	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3168.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3131.8	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3207.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3179.1	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3161.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TMS,isomer #4	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3129.2	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3081.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TMS,isomer #6	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3079.1	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3091.3	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3035.1	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3334.2	Standard polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3087.2	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	2989.5	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #2	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3391.1	Standard polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3096.7	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3109.6	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3464.3	Standard polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3001.1	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3005.3	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3494.3	Standard polar	33892256
6-beta-hydroxymedroxyprogesterone,4TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3009.2	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,4TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3018.3	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,4TMS,isomer #1	C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3352.7	Standard polar	33892256
6-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3452.9	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #2	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3449.7	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #3	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3386.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3368.8	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3653.6	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #2	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3633.3	Semi standard non polar	33892256
6-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@@](C)(O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3613.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #4	CC(=O)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3565.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3566.5	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,2TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3541.5	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3703.1	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3686.5	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3569.0	Standard polar	33892256
6-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@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3736.0	Semi standard non polar	33892256
6-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@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3656.4	Standard non polar	33892256
6-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@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3618.9	Standard polar	33892256
6-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@@](C)(O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3777.0	Semi standard non polar	33892256
6-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@@](C)(O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3768.4	Standard non polar	33892256
6-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@@](C)(O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3706.1	Standard polar	33892256
6-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3660.0	Semi standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3644.1	Standard non polar	33892256
6-beta-hydroxymedroxyprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCC2C3C[C@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3731.6	Standard polar	33892256
6-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@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3818.7	Semi standard non polar	33892256
6-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@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3810.4	Standard non polar	33892256
6-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@@](C)(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3615.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxymedroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fry-4669000000-cfe27801bb984666a2ee	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-hydroxymedroxyprogesterone GC-MS (2 TMS) - 70eV, Positive	splash10-002u-3022900000-9c891694a1098f6c13ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-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 - 6-beta-hydroxymedroxyprogesterone 10V, Positive-QTOF	splash10-01ox-0009000000-5d39de2a975affaebf67	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 20V, Positive-QTOF	splash10-002f-0059000000-d74373832c6ae51dbfee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 40V, Positive-QTOF	splash10-0600-2491000000-e950a709739b20647a48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-5f34e5fbfb612c378d00	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 20V, Negative-QTOF	splash10-0aov-0029000000-dd8988bfccf207456fee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 40V, Negative-QTOF	splash10-0fy9-0089000000-29686ad1f15816d069a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-579b59c9b3b209cc61f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 20V, Negative-QTOF	splash10-0aou-0009000000-5eaf9561d5bb6ed2639c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 40V, Negative-QTOF	splash10-02t9-0039000000-f76ee0eff7ae3118f3f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 10V, Positive-QTOF	splash10-03dl-0009000000-7f0890d445d177dc8d7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 20V, Positive-QTOF	splash10-002g-0946000000-33a5331e8bddf1ad2608	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-hydroxymedroxyprogesterone 40V, Positive-QTOF	splash10-0gb9-1910000000-6fe3e217e34c289a7b60	2021-09-24	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

131770016

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 6-beta-hydroxymedroxyprogesterone (HMDB0061063)

MOL for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

3D MOL for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

3D SDF for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

3D-SDF for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

PDB for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

3D PDB for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

SMILES for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

INCHI for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

Structure for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

3D Structure for HMDB0061063 (6-beta-hydroxymedroxyprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra