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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:10 UTC

Update Date

2021-09-14 15:40:18 UTC

HMDB ID

HMDB0061064

Secondary Accession Numbers

HMDB61064

Metabolite Identification

Common Name

2-beta-hydroxymedroxyprogesterone

Description

2-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
    6.3580    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    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  6  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  1  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  1  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 18  2  0  0  0  0
 19 25  1  1  0  0  0
 22 26  1  6  0  0  0
M  END

HMDB0061064
     RDKit          3D
2-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.3158    1.5713   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.5461    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.1796    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.0200   -0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0212    0.5451   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -1.4830   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.9567   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.6564   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7138   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -1.9269    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.7539    0.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9361   -3.0102    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.5768    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -0.7560   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.3852   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    0.3177   -2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.6320   -1.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276    2.6780   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.9063   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.7366    0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8752    0.8709    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.5551    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.7079    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.5937    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.2123    0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3903   -0.2834    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    2.5588   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    1.2916   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.6395   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.1158   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.9628    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.7387   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.5796   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.5451    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.3042   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.6635   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -2.0918    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -2.8167    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.6614    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -2.9967    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -3.2237   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -3.8668    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.7711   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.5826   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.0945   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.7213   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    2.4594    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.3427    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.5707    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    1.9497    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.3025    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    1.8556   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.6043    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.1196   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    2.2047    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.1328    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.5165    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.6841    2.3054 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  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 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 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  1
 12 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  6
 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
    6.3580    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    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  6  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  1  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  1  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 18  2  0  0  0  0
 19 25  1  1  0  0  0
 22 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061064

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
BGEJDLFWYUUIAP-CFHVOHOGSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91483534649476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,8S,14R,15S)-14-acetyl-4,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.8171324533333344

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.466089635173997

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.618090518352467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5053935579448448

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
100.14609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,8S,14R,15S)-14-acetyl-4,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061064
     RDKit          3D
2-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.3158    1.5713   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.5461    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.1796    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.0200   -0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0212    0.5451   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -1.4830   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.9567   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.6564   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7138   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -1.9269    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.7539    0.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9361   -3.0102    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.5768    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -0.7560   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.3852   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    0.3177   -2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.6320   -1.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276    2.6780   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.9063   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.7366    0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8752    0.8709    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.5551    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.7079    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.5937    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.2123    0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3903   -0.2834    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    2.5588   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    1.2916   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.6395   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.1158   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.9628    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.7387   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.5796   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.5451    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.3042   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.6635   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -2.0918    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -2.8167    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.6614    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -2.9967    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -3.2237   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -3.8668    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.7711   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.5826   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.0945   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.7213   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    2.4594    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.3427    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.5707    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    1.9497    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.3025    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    1.8556   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.6043    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.1196   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    2.2047    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.1328    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.5165    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.6841    2.3054 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  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 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 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  1
 12 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  6
 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      11.868   0.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.219  -3.741   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.338  -2.435   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.815  -3.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.688  -6.366   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.316  -5.968   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.839  -6.183   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   21                                                       
CONECT    8    6   22                                                       
CONECT    9   12   14                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12    1    9   17                                                  
CONECT   13    2   22   23                                                  
CONECT   14    9   15   16                                                  
CONECT   15    5   14   20                                                  
CONECT   16    6   14   21                                                  
CONECT   17   10   12   20                                                  
CONECT   18   10   19   24                                                  
CONECT   19   11   18   25                                                  
CONECT   20    3   11   15   17                                             
CONECT   21    4    7   16   22                                             
CONECT   22    8   13   21   26                                             
CONECT   23   13                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0061064
HETATM    1  C1  UNL     1       5.316   1.571  -0.664  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.505   0.546   0.065  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.906   0.180   1.145  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.281   0.020  -0.516  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.021   0.545  -1.793  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.298  -1.483  -0.624  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.875  -1.957  -0.413  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.120  -0.656  -0.429  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.290  -0.714  -0.062  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.773  -1.927   0.665  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.290  -1.754   0.844  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.936  -3.010   0.310  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.743  -0.577   0.060  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.521  -0.756  -0.961  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.955   0.385  -1.715  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.962   0.318  -2.444  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.196   1.632  -1.618  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.028   2.678  -2.021  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.672   1.906  -0.230  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.230   0.737   0.552  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.875   0.871   1.951  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.733   0.555   0.697  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.076   1.708   0.227  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.536   1.594   0.350  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.032   0.212   0.367  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.390  -0.283   1.725  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.251   2.559  -0.166  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.391   1.292  -0.674  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.009   1.640  -1.743  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.189  -0.116  -2.490  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.010  -1.963   0.094  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.596  -1.739  -1.682  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.534  -2.580  -1.274  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.734  -2.545   0.492  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.212  -0.304  -1.502  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.936  -0.663  -0.996  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.282  -2.092   1.642  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.541  -2.817   0.036  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.535  -1.661   1.919  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.032  -2.997   0.369  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.528  -3.224  -0.698  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.565  -3.867   0.946  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.844  -1.771  -1.244  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.381   1.583  -2.376  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.493   3.094  -1.254  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.914   2.721  -0.348  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.527   2.459   0.276  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.261   0.343   2.710  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.924   0.571   1.931  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.852   1.950   2.261  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.557   0.303   1.765  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.156   1.856  -0.854  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.262   2.604   0.827  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.055   2.120  -0.515  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.897   2.205   1.236  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.098  -1.133   1.673  1.00  0.00           H  
HETATM   57  H31 UNL     1       2.926   0.517   2.275  1.00  0.00           H  
HETATM   58  H32 UNL     1       1.533  -0.684   2.305  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   19   44
CONECT   18   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

HMDB0061064
     RDKit          3D
2-beta-hydroxymedroxyprogesterone
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.3158    1.5713   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.5461    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.1796    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.0200   -0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0212    0.5451   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -1.4830   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.9567   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.6564   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7138   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -1.9269    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.7539    0.8438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9361   -3.0102    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.5768    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -0.7560   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.3852   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    0.3177   -2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.6320   -1.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276    2.6780   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    1.9063   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.7366    0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8752    0.8709    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.5551    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.7079    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.5937    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.2123    0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3903   -0.2834    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    2.5588   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    1.2916   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.6395   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.1158   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.9628    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.7387   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.5796   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.5451    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.3042   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.6635   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -2.0918    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -2.8167    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.6614    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -2.9967    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -3.2237   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -3.8668    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -1.7711   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.5826   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.0945   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    2.7213   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    2.4594    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.3427    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.5707    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    1.9497    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.3025    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    1.8556   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.6043    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.1196   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    2.2047    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.1328    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.5165    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.6841    2.3054 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  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 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 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  1
 12 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  6
 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
7-Hydroxy-1-methyl-N-(endo-9-methyl-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide	MeSH
2-b-Hydroxymedroxyprogesterone	Generator
2-Β-hydroxymedroxyprogesterone	Generator

Chemical Formula

C₂₂H₃₂O₄

Average Molecular Weight

360.4871

Monoisotopic Molecular Weight

360.230059512

IUPAC Name

(2R,4S,8S,14R,15S)-14-acetyl-4,14-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

(2R,4S,8S,14R,15S)-14-acetyl-4,14-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[C@H](O)C(=O)C=C12

InChI Identifier

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

InChI Key

BGEJDLFWYUUIAP-CFHVOHOGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazole-3-carboxamides

Alternative Parents

Substituents

Indazole-3-carboxamide
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Piperidine
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061064)
Liver (HMDB: HMDB0061064)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061064)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061064)

Cellular substructure

Cytoplasm (HMDB: HMDB0061064)
Membrane (HMDB: HMDB0061064)

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	0.028 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.82	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-3.5	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	100.15 m³·mol⁻¹	ChemAxon
Polarizability	40.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.739	31661259
DarkChem	[M-H]-	177.881	31661259
DeepCCS	[M-2H]-	220.805	30932474
DeepCCS	[M+Na]+	196.229	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-beta-hydroxymedroxyprogesterone	C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)C[C@H](O)C(=O)C=C12	3467.8	Standard polar	33892256
2-beta-hydroxymedroxyprogesterone	C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)C[C@H](O)C(=O)C=C12	2827.3	Standard non polar	33892256
2-beta-hydroxymedroxyprogesterone	C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)CCC2[C@@]2(C)C[C@H](O)C(=O)C=C12	3081.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-beta-hydroxymedroxyprogesterone,1TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C	3185.1	Semi standard non polar	33892256
2-beta-hydroxymedroxyprogesterone,1TMS,isomer #2	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)[C@@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3154.2	Semi standard non polar	33892256
2-beta-hydroxymedroxyprogesterone,1TMS,isomer #3	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C(O)C[C@]4(C)C3CC[C@@]21C	3163.4	Semi standard non polar	33892256
2-beta-hydroxymedroxyprogesterone,1TMS,isomer #4	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C	3077.9	Semi standard non polar	33892256
2-beta-hydroxymedroxyprogesterone,2TMS,isomer #1	CC(=O)[C@@]1(O[Si](C)(C)C)CCC2C3C[C@H](C)C4=CC(=O)[C@@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3132.5	Semi standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3141.1	Semi standard non polar	33892256
2-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@@H](O)C[C@]4(C)C3CC[C@@]21C	3089.4	Semi standard non polar	33892256
2-beta-hydroxymedroxyprogesterone,2TMS,isomer #4	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3113.8	Semi standard non polar	33892256
2-beta-hydroxymedroxyprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)[C@@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3016.7	Semi standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3014.0	Semi standard non polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3091.5	Semi standard non polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3048.1	Standard non polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3359.8	Standard polar	33892256
2-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@@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3018.5	Semi standard non polar	33892256
2-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@@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3042.2	Standard non polar	33892256
2-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@@H](O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3427.5	Standard polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3025.4	Semi standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3029.6	Standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3602.0	Standard polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	2992.6	Semi standard non polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3034.1	Standard non polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3519.7	Standard polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3012.4	Semi standard non polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3088.5	Standard non polar	33892256
2-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(O[Si](C)(C)C)C[C@]4(C)C3CC[C@@]21C	3378.4	Standard polar	33892256
2-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@@H](O)C[C@]4(C)C3CC[C@@]21C	3423.8	Semi standard non polar	33892256
2-beta-hydroxymedroxyprogesterone,1TBDMS,isomer #2	CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3386.7	Semi standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3411.6	Semi standard non polar	33892256
2-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@@H](O)C[C@]4(C)C3CC[C@@]21C	3327.8	Semi standard non polar	33892256
2-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@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3595.9	Semi standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3622.2	Semi standard non polar	33892256
2-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@@H](O)C[C@]4(C)C3CC[C@@]21C	3576.0	Semi standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3577.1	Semi standard non polar	33892256
2-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@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3498.9	Semi standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3489.7	Semi standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3742.2	Semi standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3669.3	Standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3615.3	Standard polar	33892256
2-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@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3689.6	Semi standard non polar	33892256
2-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@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3728.9	Standard non polar	33892256
2-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@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3668.9	Standard polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3691.6	Semi standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3688.8	Standard non polar	33892256
2-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(O)C[C@]4(C)C3CC[C@@]21C	3859.1	Standard polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3654.8	Semi standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3630.0	Standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3771.3	Standard polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3812.2	Semi standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3794.2	Standard non polar	33892256
2-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(O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C	3653.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-beta-hydroxymedroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rm-3397000000-86b32b1feca2cb3fcced	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-beta-hydroxymedroxyprogesterone GC-MS (2 TMS) - 70eV, Positive	splash10-000m-3037900000-553c7e3d51b4acd361b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-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 - 2-beta-hydroxymedroxyprogesterone 10V, Positive-QTOF	splash10-03di-0009000000-9333100301b4206bc8d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 20V, Positive-QTOF	splash10-01pc-0297000000-8b524b790ea83739da4b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 40V, Positive-QTOF	splash10-0g4r-1390000000-0fcb36348316b7a20065	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-967f0bd3e8a803081d72	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 20V, Negative-QTOF	splash10-066r-0019000000-e69a84a24231c2847144	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 40V, Negative-QTOF	splash10-000i-0097000000-18981aa1f4ab5f3d3f57	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 10V, Positive-QTOF	splash10-03dl-0019000000-25ddf8a5d1208a8f332c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 20V, Positive-QTOF	splash10-02bf-1769000000-e1736e75ac544f96403e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 40V, Positive-QTOF	splash10-0a4l-5490000000-b11b64d475fb0466558a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 10V, Negative-QTOF	splash10-0a4i-0009000000-d4ae97a4a0f59e46ed8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 20V, Negative-QTOF	splash10-0a4l-0009000000-00e14560f7eefa1a4431	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-beta-hydroxymedroxyprogesterone 40V, Negative-QTOF	splash10-07vi-0029000000-e0c3b4220f971188b9a5	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

46233635

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 2-beta-hydroxymedroxyprogesterone (HMDB0061064)

MOL for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

3D MOL for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

3D SDF for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

3D-SDF for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

PDB for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

3D PDB for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

SMILES for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

INCHI for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

Structure for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

3D Structure for HMDB0061064 (2-beta-hydroxymedroxyprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra