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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:57:34 UTC

Update Date

2021-09-14 15:45:03 UTC

HMDB ID

HMDB0060755

Secondary Accession Numbers

HMDB60755

Metabolite Identification

Common Name

3a-Hydroxydesogestrel

Description

3a-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

HMDB0060756
     RDKit          3D
3b-Hydroxydesogestrel
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.9066   -1.5058    2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -0.7668    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.1301    0.7919 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5924   -0.2341    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.5729    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    2.0763    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.7928    0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0679    0.8763   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9849    1.9492    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    1.9717   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.6566   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    0.6527    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -0.5762    0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2006   -0.3643    0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -1.7447   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.7507    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.5801   -0.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798   -0.5137   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2606   -1.4227   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.2339   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.3922   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.0047   -0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4767    0.5746   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.0236   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.1736    3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.4746    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253    2.1959    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6492    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    2.7787    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    2.6013    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.3013    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    1.1313   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    2.8788    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.6639    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.8199   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.9177   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    1.6436    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -0.7681    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    0.5748    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -2.6725    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.8129   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -1.5829    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.7044    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.7383   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.8056    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -2.8875   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.3391   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.9213   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.9969    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.6711   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    0.3411   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    0.4718   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.1121   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    0.2604   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  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
 13 15  1  0
 15 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  1
  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  1
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  6
 18 45  1  1
 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 07041311572D          

 24 27  0  0  0  0            999 V2000
    0.5703   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 14  3  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  6  0  0  0
 18  8  1  6  0  0  0
 19 10  1  1  0  0  0
 19 18  1  0  0  0  0
 20 14  1  1  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  1  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22  5  1  6  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 16 23  1  1  0  0  0
 22 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060755

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

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

> <INCHI_KEY>
ZMLDTNLDYRJTAZ-GDLCRWSOSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7321010282252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.1898313996666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.993504322234937

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.524947865089274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.27890558555114

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.24899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060756
     RDKit          3D
3b-Hydroxydesogestrel
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.9066   -1.5058    2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -0.7668    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.1301    0.7919 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5924   -0.2341    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.5729    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    2.0763    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.7928    0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0679    0.8763   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9849    1.9492    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    1.9717   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.6566   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    0.6527    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -0.5762    0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2006   -0.3643    0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -1.7447   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.7507    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.5801   -0.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798   -0.5137   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2606   -1.4227   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.2339   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.3922   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.0047   -0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4767    0.5746   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.0236   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.1736    3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.4746    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253    2.1959    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6492    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    2.7787    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    2.6013    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.3013    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    1.1313   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    2.8788    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.6639    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.8199   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.9177   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    1.6436    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -0.7681    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    0.5748    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -2.6725    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.8129   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -1.5829    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.7044    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.7383   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.8056    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -2.8875   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.3391   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.9213   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.9969    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.6711   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    0.3411   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    0.4718   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.1121   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    0.2604   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  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
 13 15  1  0
 15 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  1
  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  1
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  6
 18 45  1  1
 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       1.065  -0.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.699   1.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.373  -0.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.183   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.556   0.273   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   14                                                            
CONECT    4    1   21                                                       
CONECT    5    2   22                                                       
CONECT    6    8   15                                                       
CONECT    7    9   16                                                       
CONECT    8    6   18                                                       
CONECT    9    7   17                                                       
CONECT   10   11   19                                                       
CONECT   11   10   22                                                       
CONECT   12   15   16                                                       
CONECT   13   14   21                                                       
CONECT   14    3   13   20                                                  
CONECT   15    6   12   17                                                  
CONECT   16    7   12   23                                                  
CONECT   17    9   15   20                                                  
CONECT   18    8   19   20                                                  
CONECT   19   10   18   21                                                  
CONECT   20   14   17   18                                                  
CONECT   21    4   13   19   22                                             
CONECT   22    5   11   21   24                                             
CONECT   23   16                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0060756
HETATM    1  C1  UNL     1       2.907  -1.506   2.866  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.113  -0.767   1.935  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.390   0.130   0.792  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.592  -0.234   0.265  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.328   1.573   1.256  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.940   2.076   0.880  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.216   0.793   0.644  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.068   0.876  -0.063  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.985   1.949   0.496  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.192   1.972  -0.418  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.867   0.657  -0.156  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.098   0.653   0.318  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.878  -0.576   0.622  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.201  -0.364   0.242  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.250  -1.745  -0.044  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.762  -1.751   0.232  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.082  -0.580  -0.450  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.680  -0.514  -0.013  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.261  -1.423  -0.707  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.156  -2.234  -1.660  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.701  -1.392  -0.283  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.221  -0.005  -0.157  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.477   0.575  -1.504  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.637  -0.024  -2.237  1.00  0.00           C  
HETATM   25  H1  UNL     1       2.733  -2.174   3.685  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.265   0.475   0.519  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.125   2.196   0.831  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.403   1.649   2.369  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.942   2.779   0.053  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.455   2.601   1.751  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.079   0.301   1.631  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.063   1.131  -1.131  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.422   2.879   0.511  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.375   1.664   1.514  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.850   2.820  -0.260  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.798   1.918  -1.460  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.567   1.644   0.495  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.842  -0.768   1.733  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.449   0.575   0.511  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.656  -2.673   0.410  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.471  -1.813  -1.129  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.663  -1.583   1.343  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.287  -2.704   0.025  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.146  -0.738  -1.540  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.595  -0.806   1.081  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.609  -2.888  -2.136  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.148  -2.339  -2.029  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.269  -1.921  -1.070  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.787  -1.997   0.640  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.580   1.671  -1.537  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.579   0.341  -2.153  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.611   0.472  -1.961  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.705  -1.112  -2.227  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.503   0.260  -3.324  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   15   38
CONECT   14   39
CONECT   15   16   40   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

HMDB0060756
     RDKit          3D
3b-Hydroxydesogestrel
 54 57  0  0  0  0  0  0  0  0999 V2000
    2.9066   -1.5058    2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -0.7668    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.1301    0.7919 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5924   -0.2341    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.5729    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    2.0763    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.7928    0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0679    0.8763   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9849    1.9492    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    1.9717   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.6566   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    0.6527    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -0.5762    0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2006   -0.3643    0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -1.7447   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.7507    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.5801   -0.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798   -0.5137   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2606   -1.4227   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.2339   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.3922   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.0047   -0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4767    0.5746   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.0236   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.1736    3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.4746    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253    2.1959    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6492    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    2.7787    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    2.6013    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.3013    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    1.1313   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    2.8788    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    1.6639    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.8199   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.9177   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    1.6436    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -0.7681    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    0.5748    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -2.6725    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.8129   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -1.5829    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.7044    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.7383   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.8056    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -2.8875   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.3391   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.9213   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.9969    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.6711   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    0.3411   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    0.4718   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.1121   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    0.2604   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  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
 13 15  1  0
 15 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  1
  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  1
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  6
 18 45  1  1
 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

(1S,2R,5S,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol

Traditional Name

(1S,2R,5S,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol

CAS Registry Number

Not Available

SMILES

CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

InChI Identifier

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

InChI Key

ZMLDTNLDYRJTAZ-GDLCRWSOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-hydroxy-delta-4-steroid
3-hydroxysteroid
17-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Ynone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetylide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060756)
Liver (HMDB: HMDB0060756)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0060756)

Excreta

Urine (HMDB: HMDB0060756)

Cellular substructure

Cytoplasm (HMDB: HMDB0060756)
Membrane (HMDB: HMDB0060756)

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	0.0082 g/L	ALOGPS
logP	2.97	ALOGPS
logP	3.19	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	17.52	ChemAxon
pKa (Strongest Basic)	-1.3	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	97.25 m³·mol⁻¹	ChemAxon
Polarizability	38.73 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]+	177.732	31661259
DarkChem	[M-H]-	177.141	31661259
DeepCCS	[M-2H]-	214.287	30932474
DeepCCS	[M+Na]+	189.712	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3a-Hydroxydesogestrel	CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	3633.7	Standard polar	33892256
3a-Hydroxydesogestrel	CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	2753.7	Standard non polar	33892256
3a-Hydroxydesogestrel	CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	2704.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3a-Hydroxydesogestrel,1TMS,isomer #1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	2760.6	Semi standard non polar	33892256
3a-Hydroxydesogestrel,1TMS,isomer #1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	2760.6	Semi standard non polar	33892256
3a-Hydroxydesogestrel,1TMS,isomer #2	C#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	2771.1	Semi standard non polar	33892256
3a-Hydroxydesogestrel,1TMS,isomer #2	C#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	2771.1	Semi standard non polar	33892256
3a-Hydroxydesogestrel,2TMS,isomer #1	C#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	2821.4	Semi standard non polar	33892256
3a-Hydroxydesogestrel,2TMS,isomer #1	C#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	2821.4	Semi standard non polar	33892256
3a-Hydroxydesogestrel,1TBDMS,isomer #1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	3014.4	Semi standard non polar	33892256
3a-Hydroxydesogestrel,1TBDMS,isomer #1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	3014.4	Semi standard non polar	33892256
3a-Hydroxydesogestrel,1TBDMS,isomer #2	C#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	3025.1	Semi standard non polar	33892256
3a-Hydroxydesogestrel,1TBDMS,isomer #2	C#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	3025.1	Semi standard non polar	33892256
3a-Hydroxydesogestrel,2TBDMS,isomer #1	C#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	3338.2	Semi standard non polar	33892256
3a-Hydroxydesogestrel,2TBDMS,isomer #1	C#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC	3338.2	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 - 3a-Hydroxydesogestrel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0291000000-d55bb650ce7d8bac311a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a-Hydroxydesogestrel GC-MS (2 TMS) - 70eV, Positive	splash10-0a4l-0134900000-ea9b6da4660ec512cdcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a-Hydroxydesogestrel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a-Hydroxydesogestrel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a-Hydroxydesogestrel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a-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 - 3a-Hydroxydesogestrel 10V, Positive-QTOF	splash10-0a6r-0029000000-003b150eb4e8c1fafc2b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 20V, Positive-QTOF	splash10-0arr-0194000000-e88bbbb561e32f3616c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 40V, Positive-QTOF	splash10-00ll-2290000000-74b1b7791e63123ae67a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 10V, Negative-QTOF	splash10-004i-0009000000-bb29ece333683045756c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 20V, Negative-QTOF	splash10-004i-0019000000-3a44c928ad36decec46e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 40V, Negative-QTOF	splash10-0aos-0091000000-20a7ae282be94042fbe6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 10V, Positive-QTOF	splash10-0a59-0098000000-e0d43e992a9597adbbc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 20V, Positive-QTOF	splash10-000x-0592000000-7f6521354f0360c6510f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 40V, Positive-QTOF	splash10-0aba-2980000000-35132db6f7dc383c3507	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 10V, Negative-QTOF	splash10-004i-0009000000-92a2d196612d55582267	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 20V, Negative-QTOF	splash10-004i-0009000000-5247a943163fa5bb1dff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a-Hydroxydesogestrel 40V, Negative-QTOF	splash10-05di-0093000000-05cc63eb010ec9bc0ce4	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

9858547

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 3a-Hydroxydesogestrel (HMDB0060755)

MOL for HMDB0060755 (3a-Hydroxydesogestrel)

3D MOL for HMDB0060755 (3a-Hydroxydesogestrel)

3D SDF for HMDB0060755 (3a-Hydroxydesogestrel)

3D-SDF for HMDB0060755 (3a-Hydroxydesogestrel)

PDB for HMDB0060755 (3a-Hydroxydesogestrel)

3D PDB for HMDB0060755 (3a-Hydroxydesogestrel)

SMILES for HMDB0060755 (3a-Hydroxydesogestrel)

INCHI for HMDB0060755 (3a-Hydroxydesogestrel)

Structure for HMDB0060755 (3a-Hydroxydesogestrel)

3D Structure for HMDB0060755 (3a-Hydroxydesogestrel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra