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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:54:53 UTC

Update Date

2021-09-16 15:45:25 UTC

HMDB ID

HMDB0060719

Secondary Accession Numbers

HMDB60719

Metabolite Identification

Common Name

2-Hydroxydesogestrel

Description

2-Hydroxydesogestrel is a metabolite of desogestrel. Desogestrel is a molecule used in hormonal contraceptives. Most combined oral contraceptive pills (COCPs, or simply OCs) on the market today contain both an estrogen compound (ethinyl estradiol is common) plus a progestin (a progesterone-like compound) such as desogestrel. Desogestrel-containing birth control pills are sometimes referred to as 'third generation' oral contraceptives. In contrast, birth control pills that are considered 'second generation' (Tri-Levlen, for example) contain an estrogen and a progestin, but the progestin is different, such as levonorgestrel. (Wikipedia)

Structure

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

HMDB0060719
     RDKit          3D
2-Hydroxydesogestrel
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.7687    2.7043    2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    1.7860    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.6503    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    1.0209    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.5497    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -1.3129    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -0.3182    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.7828    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6498   -1.5322    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -2.1459    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.1834   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -1.4046   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -0.4504   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    0.9597   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.4114    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.1641   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.0960   -0.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7264    0.4418   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    1.3485   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.9115   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    1.6720   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.3894   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5211   -0.3096   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -1.6648   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    3.5118    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.7658   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -1.1749    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.2576    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.5714    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -2.2798    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    0.4627    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.4207   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.8559    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -2.3680    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.7094    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -2.9272   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -2.3310    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -0.6868   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.5898   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.5944   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.0947    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.0297    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.1865   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.0457   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.9691    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.5913   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    1.7313   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    2.4174    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    2.0729   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -0.3580   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.3401   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -1.8294   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -2.4866   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.8682   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22  3  1  0
 22  7  1  0
 18  8  1  0
 17 11  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  6
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv0541 07041311542D          

 24 27  0  0  1  0            999 V2000
    3.9959   -3.9415    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
    3.8928   -2.5163    0.0000 C   0  0  2  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
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    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
    4.9853   -1.5952    0.0000 C   0  0  1  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
    6.0777   -0.6740    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
    7.4216   -1.1595    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  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
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  2  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
    3.5218   -1.2340    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
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -4.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 11  1  6  0  0  0
  8 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060719

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17(19(21)10-11-22(21,24)5-2)9-7-15-6-8-16(23)12-18(15)20/h2,6,16-20,23-24H,3-4,7-13H2,1H3/t16?,17-,18-,19?,20?,21-,22?/m0/s1

> <INCHI_KEY>
QIHOGMOPCFYMJU-MTRZUGBVSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.64764063113068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,10S,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,14-diol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0339239396666673

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.260905936675947

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99350432223053

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1260049066053752

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.40299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,10S,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060719
     RDKit          3D
2-Hydroxydesogestrel
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.7687    2.7043    2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    1.7860    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.6503    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    1.0209    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.5497    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -1.3129    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -0.3182    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.7828    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6498   -1.5322    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -2.1459    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.1834   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -1.4046   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -0.4504   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    0.9597   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.4114    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.1641   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.0960   -0.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7264    0.4418   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    1.3485   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.9115   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    1.6720   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.3894   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5211   -0.3096   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -1.6648   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    3.5118    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.7658   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -1.1749    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.2576    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.5714    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -2.2798    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    0.4627    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.4207   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.8559    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -2.3680    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.7094    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -2.9272   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -2.3310    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -0.6868   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.5898   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.5944   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.0947    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.0297    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.1865   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.0457   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.9691    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.5913   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    1.7313   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    2.4174    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    2.0729   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -0.3580   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.3401   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -1.8294   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -2.4866   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.8682   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22  3  1  0
 22  7  1  0
 18  8  1  0
 17 11  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  6
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       7.459  -7.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.259  -5.874   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      10.768  -6.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   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      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.316  -5.968   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.815  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.574  -2.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.307  -5.242   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.501  -6.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.274  -7.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   17                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    7   11                                                  
CONECT   18    8    3   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    3   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0060719
HETATM    1  C1  UNL     1      -2.769   2.704   2.391  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.053   1.786   1.654  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.424   0.650   0.769  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.595   1.021   0.158  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.526  -0.550   1.650  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.224  -1.313   1.504  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.359  -0.318   0.847  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.089  -0.783   0.263  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.650  -1.532   1.359  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.868  -2.146   0.711  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.632  -1.183  -0.085  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.912  -1.405  -0.357  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.727  -0.450  -1.165  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.419   0.960  -0.780  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.366   1.411   0.169  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.047   1.164  -0.217  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.068   0.096  -0.651  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.726   0.442  -0.077  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.095   1.348  -0.890  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.407   1.911  -1.993  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.498   1.672  -0.477  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.276   0.389  -0.121  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.521  -0.310  -1.391  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.095  -1.665  -1.407  1.00  0.00           C  
HETATM   25  H1  UNL     1      -2.523   3.512   3.031  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.408   1.766  -0.448  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.423  -1.175   1.486  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.609  -0.258   2.740  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.802  -1.571   2.522  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.348  -2.280   1.008  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.099   0.463   1.626  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.146  -1.421  -0.609  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.914  -0.856   2.196  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.007  -2.368   1.721  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.484  -2.709   1.441  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.475  -2.927  -0.001  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.350  -2.331   0.042  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.800  -0.687  -0.936  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.562  -0.590  -2.253  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.541   1.594  -1.697  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.025   1.095   1.055  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.127   1.030   0.906  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.662   2.187  -0.349  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.073   0.046  -1.752  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.859   0.969   0.924  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.234   2.591  -2.589  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.407   1.731  -2.312  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.518   2.417   0.309  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.017   2.073  -1.371  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.533  -0.358  -1.941  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.152   0.340  -2.056  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.526  -1.829  -2.447  1.00  0.00           H  
HETATM   53  H29 UNL     1      -2.317  -2.487  -1.368  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.931  -1.868  -0.742  1.00  0.00           H  
CONECT    1    2    2    2   25
CONECT    2    3
CONECT    3    4    5   22
CONECT    4   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   22   31
CONECT    8    9   18   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   17
CONECT   12   13   37
CONECT   13   14   38   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   42   43
CONECT   17   18   44
CONECT   18   19   45
CONECT   19   20   20   21
CONECT   20   46   47
CONECT   21   22   48   49
CONECT   22   23
CONECT   23   24   50   51
CONECT   24   52   53   54
END

HMDB0060719
     RDKit          3D
2-Hydroxydesogestrel
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.7687    2.7043    2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    1.7860    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.6503    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    1.0209    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.5497    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -1.3129    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -0.3182    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.7828    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6498   -1.5322    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -2.1459    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.1834   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -1.4046   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -0.4504   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    0.9597   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.4114    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.1641   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.0960   -0.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7264    0.4418   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    1.3485   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.9115   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    1.6720   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.3894   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5211   -0.3096   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -1.6648   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    3.5118    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    1.7658   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -1.1749    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.2576    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.5714    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -2.2798    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    0.4627    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.4207   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.8559    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -2.3680    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.7094    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -2.9272   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -2.3310    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -0.6868   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.5898   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.5944   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.0947    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.0297    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.1865   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.0457   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.9691    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.5913   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    1.7313   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    2.4174    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    2.0729   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -0.3580   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.3401   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -1.8294   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -2.4866   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.8682   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22  3  1  0
 22  7  1  0
 18  8  1  0
 17 11  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  6
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₂

Average Molecular Weight

326.4724

Monoisotopic Molecular Weight

326.224580204

IUPAC Name

(2R,10S,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,14-diol

Traditional Name

(2R,10S,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-4,14-diol

CAS Registry Number

Not Available

SMILES

CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C

InChI Identifier

InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17(19(21)10-11-22(21,24)5-2)9-7-15-6-8-16(23)12-18(15)20/h2,6,16-20,23-24H,3-4,7-13H2,1H3/t16?,17-,18-,19?,20?,21-,22?/m0/s1

InChI Key

QIHOGMOPCFYMJU-MTRZUGBVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

17-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
Estrane-skeleton
Delta-4-steroid
Ynone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Acetylide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060719)

Organ

Kidney (HMDB: HMDB0060719)
Liver (HMDB: HMDB0060719)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060719)

Cellular substructure

Cytoplasm (HMDB: HMDB0060719)
Membrane (HMDB: HMDB0060719)

Source

Endogenous

Endogenous (HMDB: HMDB0060719)

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	0.0088 g/L	ALOGPS
logP	3.16	ALOGPS
logP	3.03	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	17.99	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.4 m³·mol⁻¹	ChemAxon
Polarizability	38.65 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]+	179.718	31661259
DarkChem	[M-H]-	173.233	31661259
DeepCCS	[M-2H]-	217.072	30932474
DeepCCS	[M+Na]+	192.3	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.83 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6733 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2521.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	303.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	691.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	688.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1240.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	453.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1488.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	435.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	26.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxydesogestrel	CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C	3485.6	Standard polar	33892256
2-Hydroxydesogestrel	CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C	2764.1	Standard non polar	33892256
2-Hydroxydesogestrel	CC[C@]12CC(=C)C3[C@@H](CCC4=CCC(O)C[C@H]34)C1CCC2(O)C#C	2749.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxydesogestrel,1TMS,isomer #1	C#CC1(O)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC	2728.7	Semi standard non polar	33892256
2-Hydroxydesogestrel,1TMS,isomer #2	C#CC1(O[Si](C)(C)C)CCC2[C@@H]3CCC4=CCC(O)C[C@@H]4C3C(=C)C[C@@]21CC	2706.8	Semi standard non polar	33892256
2-Hydroxydesogestrel,2TMS,isomer #1	C#CC1(O[Si](C)(C)C)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC	2762.8	Semi standard non polar	33892256
2-Hydroxydesogestrel,1TBDMS,isomer #1	C#CC1(O)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC	2971.7	Semi standard non polar	33892256
2-Hydroxydesogestrel,1TBDMS,isomer #2	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2[C@@H]3CCC4=CCC(O)C[C@@H]4C3C(=C)C[C@@]21CC	2963.9	Semi standard non polar	33892256
2-Hydroxydesogestrel,2TBDMS,isomer #1	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2[C@@H]3CCC4=CCC(O[Si](C)(C)C(C)(C)C)C[C@@H]4C3C(=C)C[C@@]21CC	3257.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydesogestrel GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0291000000-c4f145647568452051d6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydesogestrel GC-MS (2 TMS) - 70eV, Positive	splash10-0a4l-1136900000-21e10d7a9f3b5039cfba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydesogestrel 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-Hydroxydesogestrel 10V, Positive-QTOF	splash10-0a6r-0029000000-e429e1ca31b4f556589c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Positive-QTOF	splash10-0arr-0194000000-3107da96ca734d5f6e01	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Positive-QTOF	splash10-05nu-2290000000-71062b9bb521f1cfcb1b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 10V, Negative-QTOF	splash10-004i-0009000000-bb29ece333683045756c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Negative-QTOF	splash10-004i-0019000000-21daccd89caf166f822d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Negative-QTOF	splash10-0aos-0091000000-e0b1aee4617ee8cbc88a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 10V, Positive-QTOF	splash10-0a59-0097000000-22f6a24d3352ec98f1e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Positive-QTOF	splash10-0560-0895000000-75dff4f57a3d7935602c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Positive-QTOF	splash10-0a4i-4980000000-d11b20d3165c4319ed4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 10V, Negative-QTOF	splash10-004i-0009000000-92a2d196612d55582267	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 20V, Negative-QTOF	splash10-004i-0009000000-7124dba4e69d83147327	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydesogestrel 40V, Negative-QTOF	splash10-05di-0093000000-28da39bf3a9a44954403	2021-10-12	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

131769928

PDB ID

Not Available

ChEBI ID

175174

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-Hydroxydesogestrel (HMDB0060719)

MOL for HMDB0060719 (2-Hydroxydesogestrel)

3D MOL for HMDB0060719 (2-Hydroxydesogestrel)

3D SDF for HMDB0060719 (2-Hydroxydesogestrel)

3D-SDF for HMDB0060719 (2-Hydroxydesogestrel)

PDB for HMDB0060719 (2-Hydroxydesogestrel)

3D PDB for HMDB0060719 (2-Hydroxydesogestrel)

SMILES for HMDB0060719 (2-Hydroxydesogestrel)

INCHI for HMDB0060719 (2-Hydroxydesogestrel)

Structure for HMDB0060719 (2-Hydroxydesogestrel)

3D Structure for HMDB0060719 (2-Hydroxydesogestrel)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra