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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015668

Secondary Accession Numbers

HMDB15668

Metabolite Identification

Common Name

Gestodene

Description

Gestodene is only found in individuals that have used or taken this drug.Gestodene is a progestogen hormonal contraceptive. Products containing gestoden include Meliane, which contains 20 mcg of ethinylestradiol and 75 mcg of gestodene; and Gynera, which contains 30 mcg of ethinylestradiol and 75 mcg of gestodene.

Structure

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

HMDB0015668
     RDKit          3D
Gestodene
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.0331    3.5117   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.4305   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.1270    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2935    0.9700   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.7340    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.2875    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.3735    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180   -0.4374    0.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8470   -0.5692    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.5660    1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.8021    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.5025    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.2336   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.0444   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.1965   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.4019   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.4504   -0.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8197    0.2747   -0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0176    0.5657   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.1894   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.0090   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8998   -1.2247   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -2.5326   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    4.4744   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.1132   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.8283    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -0.0660    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.4781    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.4663    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -1.0573    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.3607    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -2.4822    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.7623    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -0.8075    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    1.9853   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.6218   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -0.1814   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.1618   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -1.4095   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.2387    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    1.6655   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.0840   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.9241   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -0.7688   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -1.1157   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.2100    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -3.2476   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -2.6101   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -3.0159    0.5617 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  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 21  3  1  0
 21  7  1  0
 18  8  1  0
 17 11  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  6
  8 29  1  6
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  6
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

3033968
  Mrv0541 02241213002D          

 23 26  0  0  1  0            999 V2000
    6.6263    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3981   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5 13  1  1  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  6  0  0  0
 10 16  1  0  0  0  0
 10 21  1  6  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015668

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
SIGSPDASOTUPFS-XUDSTZEESA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.4299

> <EXACT_MASS>
310.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94425679524038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,12-dien-5-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.455782405666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.2315941126664

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.083543560554844

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8868319681468226

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.98809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gestodene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015668
     RDKit          3D
Gestodene
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.0331    3.5117   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.4305   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.1270    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2935    0.9700   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.7340    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.2875    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.3735    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180   -0.4374    0.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8470   -0.5692    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.5660    1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.8021    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.5025    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.2336   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.0444   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.1965   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.4019   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.4504   -0.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8197    0.2747   -0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0176    0.5657   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.1894   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.0090   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8998   -1.2247   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -2.5326   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    4.4744   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.1132   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.8283    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -0.0660    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.4781    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.4663    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -1.0573    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.3607    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -2.4822    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.7623    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -0.8075    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    1.9853   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.6218   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -0.1814   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.1618   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -1.4095   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.2387    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    1.6655   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.0840   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.9241   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -0.7688   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -1.1157   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.2100    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -3.2476   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -2.6101   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -3.0159    0.5617 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  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 21  3  1  0
 21  7  1  0
 18  8  1  0
 17 11  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  6
  8 29  1  6
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  6
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3033968                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      12.369   2.903   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080  -3.733   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.385   0.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.052  -1.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.385  -0.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.718  -0.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.052   1.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.718   0.968   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.317  -1.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.842   1.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.076  -2.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.385   2.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.842  -1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.304  -2.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.693  -3.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.741   0.198   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.889  -0.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.052   3.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.429  -1.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.864  -3.803   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.090   2.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.417  -2.968   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.337   3.243   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   22                                                            
CONECT    3    5    7   10   12                                             
CONECT    4    5    6   11                                                  
CONECT    5    3    4   13                                                  
CONECT    6    4    8    9                                                  
CONECT    7    3    8                                                       
CONECT    8    6    7                                                       
CONECT    9    6   14   17                                                  
CONECT   10    1    3   16   21                                             
CONECT   11    4   15                                                       
CONECT   12    3   18                                                       
CONECT   13    5   16                                                       
CONECT   14    9   15   20                                                  
CONECT   15   11   14                                                       
CONECT   16   10   13                                                       
CONECT   17    9   19                                                       
CONECT   18   12                                                            
CONECT   19   17   22                                                       
CONECT   20   14   22                                                       
CONECT   21   10   23                                                       
CONECT   22    2   19   20                                                  
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0015668
HETATM    1  C1  UNL     1      -2.033   3.512  -0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.517   2.431  -0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.124   1.127   0.007  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.294   0.970  -0.684  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.269   0.734   1.467  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.095   0.287   1.916  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.184   0.374   0.810  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.018  -0.437   0.721  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.847  -0.569   1.964  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.966  -1.566   1.617  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.794  -0.802   0.598  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.049  -0.502   0.876  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.832   0.234  -0.110  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.049   0.044  -0.220  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.031   1.197  -0.932  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.932   0.402  -1.575  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.125  -0.450  -0.649  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.820   0.275  -0.393  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.018   0.566  -1.592  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.409   0.189  -1.608  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.105   0.009  -0.342  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.900  -1.225  -0.153  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.293  -2.533  -0.389  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.585   4.474  -0.395  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.045   1.113  -0.052  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.210   0.828   1.997  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.920  -0.066   2.949  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.942   1.478   0.695  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.113  -1.466   0.325  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.231  -1.057   2.728  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.319   0.361   2.294  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.551  -2.482   1.187  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.528  -1.762   2.528  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.482  -0.807   1.824  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.677   1.985  -0.249  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.645   1.622  -1.754  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.399  -0.181  -2.402  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.280   1.162  -2.103  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.928  -1.410  -1.222  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.116   1.239   0.094  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.084   1.666  -1.858  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.549   0.084  -2.470  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.998   0.924  -2.237  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.510  -0.769  -2.203  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.836  -1.116  -0.777  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.300  -1.210   0.906  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.117  -3.248  -0.705  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.553  -2.610  -1.202  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.917  -3.016   0.562  1.00  0.00           H  
CONECT    1    2    2    2   24
CONECT    2    3
CONECT    3    4    5   21
CONECT    4   25
CONECT    5    6    6   26
CONECT    6    7   27
CONECT    7    8   21   28
CONECT    8    9   18   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   17
CONECT   12   13   34
CONECT   13   14   14   15
CONECT   15   16   35   36
CONECT   16   17   37   38
CONECT   17   18   39
CONECT   18   19   40
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22
CONECT   22   23   45   46
CONECT   23   47   48   49
END

HMDB0015668
     RDKit          3D
Gestodene
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.0331    3.5117   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.4305   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.1270    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2935    0.9700   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.7340    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.2875    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.3735    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180   -0.4374    0.7206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8470   -0.5692    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.5660    1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.8021    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.5025    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.2336   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.0444   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.1965   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.4019   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.4504   -0.6486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8197    0.2747   -0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0176    0.5657   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.1894   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.0090   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8998   -1.2247   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -2.5326   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    4.4744   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.1132   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.8283    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -0.0660    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.4781    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.4663    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -1.0573    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.3607    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -2.4822    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.7623    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -0.8075    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    1.9853   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.6218   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -0.1814   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    1.1618   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -1.4095   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.2387    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    1.6655   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.0840   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.9241   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -0.7688   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -1.1157   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.2100    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -3.2476   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -2.6101   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -3.0159    0.5617 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  2  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 21  3  1  0
 21  7  1  0
 18  8  1  0
 17 11  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  6
  8 29  1  6
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  6
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SH b 331	HMDB
Gestoden	HMDB
13-Ethyl-17-hydroxy-18,19-dinor-17 alpha-pregna-4,15-dien-20-yn-3-one	HMDB
SH b 3331	HMDB
17-alpha-Ethinyl-13-ethyl-17 beta-hydroxy-4,15-gonadien-3-one	HMDB
Gestodene, ((17alpha)-(+-))-isomer	HMDB

Chemical Formula

C₂₁H₂₆O₂

Average Molecular Weight

310.4299

Monoisotopic Molecular Weight

310.193280076

IUPAC Name

(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,12-dien-5-one

Traditional Name

gestodene

CAS Registry Number

60282-87-3

SMILES

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

InChI Identifier

InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChI Key

SIGSPDASOTUPFS-XUDSTZEESA-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-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Cyclohexenone
Ynone
Tertiary alcohol
Ketone
Cyclic ketone
Acetylide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0015668)
Extracellular (HMDB: HMDB0015668)

Biofluid or Excreta

Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197.9 °C	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	0.0058 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3.46	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	17.08	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.99 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.216	31661259
DarkChem	[M-H]-	175.426	31661259
DeepCCS	[M-2H]-	219.339	30932474
DeepCCS	[M+Na]+	195.421	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	175.8	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gestodene	CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C	3713.8	Standard polar	33892256
Gestodene	CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C	2696.8	Standard non polar	33892256
Gestodene	CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C	2681.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gestodene,1TMS,isomer #1	C#C[C@]1(O[Si](C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	2851.0	Semi standard non polar	33892256
Gestodene,1TMS,isomer #2	C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	2696.4	Semi standard non polar	33892256
Gestodene,2TMS,isomer #1	C#C[C@]1(O[Si](C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	2786.6	Semi standard non polar	33892256
Gestodene,2TMS,isomer #1	C#C[C@]1(O[Si](C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	2815.4	Standard non polar	33892256
Gestodene,2TMS,isomer #1	C#C[C@]1(O[Si](C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	3290.1	Standard polar	33892256
Gestodene,1TBDMS,isomer #1	C#C[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	3106.6	Semi standard non polar	33892256
Gestodene,1TBDMS,isomer #2	C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	2971.5	Semi standard non polar	33892256
Gestodene,2TBDMS,isomer #1	C#C[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	3322.4	Semi standard non polar	33892256
Gestodene,2TBDMS,isomer #1	C#C[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	3286.5	Standard non polar	33892256
Gestodene,2TBDMS,isomer #1	C#C[C@]1(O[Si](C)(C)C(C)(C)C)C=C[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@H]4[C@H]3CC[C@@]21CC	3489.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gestodene GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0590000000-0ae848be3d8a8c4e0390	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gestodene GC-MS (1 TMS) - 70eV, Positive	splash10-0gb9-1339000000-eec167d7cdc585705284	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gestodene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gestodene 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gestodene 40V, Positive-QTOF	splash10-0fbc-0910000000-f78be4e55be72987c86a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gestodene 30V, Positive-QTOF	splash10-0kaj-0920000000-8e7c943a5ade2dcf2361	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gestodene 10V, Positive-QTOF	splash10-03di-0009000000-e311e146b48c01364698	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gestodene 20V, Positive-QTOF	splash10-03di-0759000000-639b7bc095ad306f7cf3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gestodene 40V, Positive-QTOF	splash10-0fbc-0910000000-0bd07f5d796b4f893549	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gestodene 50V, Positive-QTOF	splash10-00ou-0900000000-6d2a0be9e20d6f98f9ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gestodene 30V, Positive-QTOF	splash10-0kaj-0920000000-e98c1051a49916cdccc5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 10V, Positive-QTOF	splash10-03di-0179000000-959f6c3a1ad2ee150182	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 20V, Positive-QTOF	splash10-01px-0191000000-b1ab41a59d167d8daa5b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 40V, Positive-QTOF	splash10-0uec-4690000000-c95a90b1a2652620de84	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 10V, Negative-QTOF	splash10-0a4i-0019000000-a6c0ac024a65d327f7c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 20V, Negative-QTOF	splash10-0a4i-0059000000-34da217065f0fd643dc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 40V, Negative-QTOF	splash10-0kcu-0090000000-070c5a39f651450e461a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 10V, Positive-QTOF	splash10-0006-0090000000-af63cd8f347d3cf06936	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 20V, Positive-QTOF	splash10-02tc-0391000000-75cb366ab4597609b5e8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 40V, Positive-QTOF	splash10-03xs-1890000000-a1e1ca10a4691110fb1b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 10V, Negative-QTOF	splash10-0a4i-0009000000-d834b990dbff0e00d266	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 20V, Negative-QTOF	splash10-0a4i-0019000000-c052dcefafdd437fec67	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gestodene 40V, Negative-QTOF	splash10-0a5c-1291000000-0df40a773eac7c585fe7	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB06730	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06730	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06730

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2298532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gestodene

METLIN ID

Not Available

PubChem Compound

3033968

PDB ID

Not Available

ChEBI ID

785428

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.

Enzymes

Enzyme Details

1. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

Enzyme Details

2. Cytochrome P450 3A7

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

Showing metabocard for Gestodene (HMDB0015668)

MOL for HMDB0015668 (Gestodene)

3D MOL for HMDB0015668 (Gestodene)

3D SDF for HMDB0015668 (Gestodene)

3D-SDF for HMDB0015668 (Gestodene)

PDB for HMDB0015668 (Gestodene)

3D PDB for HMDB0015668 (Gestodene)

SMILES for HMDB0015668 (Gestodene)

INCHI for HMDB0015668 (Gestodene)

Structure for HMDB0015668 (Gestodene)

3D Structure for HMDB0015668 (Gestodene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes