Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 20:41:32 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242257

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-Norgestrel

Description

Norgestrel, also known as neogest or ovrette, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review a significant number of articles have been published on Norgestrel. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-norgestrel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Norgestrel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0242631
     RDKit          3D
norgestrel
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.8176    1.9741   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.6219   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.2184    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.2418    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.1901    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    0.5081    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.4898    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.6868    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -2.0422    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -2.2586   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.0901   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -1.2357   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.0322   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.0370   -1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    1.1710    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.9635    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.2962   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.4477   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    0.6744   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.2061   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -0.0523    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -1.1792   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -0.9998   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813    2.2760   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    3.0825   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.6199    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    2.2291    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.2328    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.0261    3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.4770    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -0.6932    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -2.2110   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.8267    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -3.0230    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.7394   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -2.2319   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    1.2380    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    2.0942   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2016    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.8956    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    0.8819   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.3457    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.1986   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.7787   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.6815   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.9891   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -2.1106   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.4412    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -1.9443   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -0.8835   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -0.2362   -1.9278 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  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  0
 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
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END


  Mrv1533004241520362D          

 23 26  0  0  0  0            999 V2000
    3.8598    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242257

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/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/h2,13,16-19,23H,3,5-12H2,1H3

> <INCHI_KEY>
WWYNJERNGUHSAO-UHFFFAOYSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.453

> <EXACT_MASS>
312.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83073886351822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6617966023333337

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27817248474075

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.909290746374914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.526003464744241

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.02549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylnorethindrone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242631
     RDKit          3D
norgestrel
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.8176    1.9741   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.6219   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.2184    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.2418    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.1901    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    0.5081    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.4898    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.6868    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -2.0422    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -2.2586   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.0901   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -1.2357   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.0322   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.0370   -1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    1.1710    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.9635    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.2962   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.4477   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    0.6744   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.2061   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -0.0523    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -1.1792   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -0.9998   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813    2.2760   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    3.0825   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.6199    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    2.2291    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.2328    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.0261    3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.4770    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -0.6932    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -2.2110   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.8267    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -3.0230    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.7394   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -2.2319   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    1.2380    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    2.0942   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2016    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.8956    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    0.8819   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.3457    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.1986   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.7787   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.6815   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.9891   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -2.1106   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.4412    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -1.9443   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -0.8835   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -0.2362   -1.9278 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  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  0
 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
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.205   4.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.777   2.995   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3   12   14                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    6   17                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0242631
HETATM    1  C1  UNL     1      -4.818   1.974  -0.446  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.754   1.622  -0.024  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.468   1.218   0.503  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.571   2.242   0.168  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.444   1.190   2.020  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.112   0.508   2.235  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.967  -0.490   1.103  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.453  -0.687   0.693  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.703  -2.042   0.098  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.069  -2.259  -0.415  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.933  -1.090  -0.477  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.264  -1.236  -0.615  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.076  -0.032  -0.671  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.095  -0.037  -1.409  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.705   1.171   0.128  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.304   0.963   0.697  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.459   0.296  -0.403  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.992   0.448  -0.088  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.151   0.674  -1.307  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.227   0.206  -1.303  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.917  -0.052   0.010  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.886  -1.179  -0.204  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.979  -1.000  -1.162  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.781   2.276  -0.820  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.025   3.082  -0.072  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.256   0.620   2.461  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.464   2.229   2.393  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.272   1.233   2.250  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.152   0.026   3.234  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.284  -1.477   1.563  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.036  -0.693   1.668  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.002  -2.211  -0.746  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.439  -2.827   0.855  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.594  -3.023   0.232  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.077  -2.739  -1.435  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.679  -2.232  -0.679  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.452   1.238   0.947  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.727   2.094  -0.487  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.406   0.202   1.498  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.853   1.896   1.048  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.720   0.882  -1.323  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.953   1.346   0.606  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.710   0.199  -2.161  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.227   1.779  -1.539  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.353  -0.682  -1.982  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.864   0.989  -1.822  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.342  -2.111  -0.458  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.371  -1.441   0.792  1.00  0.00           H  
HETATM   49  H26 UNL     1      -4.078  -1.944  -1.781  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.990  -0.884  -0.742  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.704  -0.236  -1.928  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   26   27
CONECT    6    7   28   29
CONECT    7    8   21   30
CONECT    8    9   18   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   12   17
CONECT   12   13   36
CONECT   13   14   14   15
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   41
CONECT   18   19   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22
CONECT   22   23   47   48
CONECT   23   49   50   51
END

HMDB0242631
     RDKit          3D
norgestrel
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.8176    1.9741   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.6219   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.2184    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.2418    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.1901    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    0.5081    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.4898    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.6868    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -2.0422    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -2.2586   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.0901   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -1.2357   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.0322   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.0370   -1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    1.1710    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.9635    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.2962   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.4477   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    0.6744   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.2061   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -0.0523    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -1.1792   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -0.9998   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813    2.2760   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    3.0825   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.6199    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    2.2291    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.2328    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.0261    3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.4770    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -0.6932    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -2.2110   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.8267    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -3.0230    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.7394   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -2.2319   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    1.2380    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    2.0942   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2016    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.8956    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    0.8819   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.3457    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.1986   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    1.7787   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.6815   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.9891   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -2.1106   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.4412    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -1.9443   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -0.8835   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -0.2362   -1.9278 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  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  0
 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
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LD Norgestrel	ChEBI
Methylnorethindrone	ChEBI
Norgestrelum	ChEBI
DL Norgestrel	MeSH
DL-Norgestrel	MeSH
Neogest	MeSH
Ovrette	MeSH
Postinor	MeSH

Chemical Formula

C₂₁H₂₈O₂

Average Molecular Weight

312.453

Monoisotopic Molecular Weight

312.208930142

IUPAC Name

15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

methylnorethindrone

CAS Registry Number

Not Available

SMILES

CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C

InChI Identifier

InChI=1S/C21H28O2/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/h2,13,16-19,23H,3,5-12H2,1H3

InChI Key

WWYNJERNGUHSAO-UHFFFAOYSA-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-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Ynone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Acetylide
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

terminal acetylenic compound (CHEBI:7630 )
3-oxo steroid (CHEBI:7630 )
17-hydroxy steroid (CHEBI:7630 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	3.25	ALOGPS
logP	3.66	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	17.91	ChemAxon
pKa (Strongest Basic)	-1.5	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	92.03 m³·mol⁻¹	ChemAxon
Polarizability	36.83 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
DeepCCS	[M-2H]-	209.15	30932474
DeepCCS	[M+Na]+	184.715	30932474
AllCCS	[M+H]+	180.4	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.2	32859911
AllCCS	[M+Na]+	184.0	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Norgestrel,1TMS,isomer #1	C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	2865.0	Semi standard non polar	33892256
(+)-Norgestrel,1TMS,isomer #1	C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	2906.9	Standard non polar	33892256
(+)-Norgestrel,1TMS,isomer #1	C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	3220.5	Standard polar	33892256
(+)-Norgestrel,1TMS,isomer #2	C#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	2772.0	Semi standard non polar	33892256
(+)-Norgestrel,1TMS,isomer #2	C#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	2827.0	Standard non polar	33892256
(+)-Norgestrel,1TMS,isomer #2	C#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	3362.8	Standard polar	33892256
(+)-Norgestrel,2TMS,isomer #1	C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	2827.2	Semi standard non polar	33892256
(+)-Norgestrel,2TMS,isomer #1	C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	2891.6	Standard non polar	33892256
(+)-Norgestrel,2TMS,isomer #1	C#CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC21CC	3270.4	Standard polar	33892256
(+)-Norgestrel,1TBDMS,isomer #1	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	3131.8	Semi standard non polar	33892256
(+)-Norgestrel,1TBDMS,isomer #1	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	3193.7	Standard non polar	33892256
(+)-Norgestrel,1TBDMS,isomer #1	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC	3364.9	Standard polar	33892256
(+)-Norgestrel,1TBDMS,isomer #2	C#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3017.5	Semi standard non polar	33892256
(+)-Norgestrel,1TBDMS,isomer #2	C#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3063.4	Standard non polar	33892256
(+)-Norgestrel,1TBDMS,isomer #2	C#CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3525.2	Standard polar	33892256
(+)-Norgestrel,2TBDMS,isomer #1	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3313.7	Semi standard non polar	33892256
(+)-Norgestrel,2TBDMS,isomer #1	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3386.5	Standard non polar	33892256
(+)-Norgestrel,2TBDMS,isomer #1	C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21CC	3460.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Norgestrel GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0490000000-9fb4479d942f4c4b10dc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Norgestrel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Norgestrel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Norgestrel 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 - (+)-Norgestrel LC-ESI-QFT , positive-QTOF	splash10-03di-2924000000-eb357f64cb0652555ccb	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 10V, Positive-QTOF	splash10-03di-0179000000-09f92950350c9411f4dc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 20V, Positive-QTOF	splash10-0btj-0191000000-7bd7256abde150b22d9f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 40V, Positive-QTOF	splash10-0f76-2390000000-84a923da67ade6ef90a8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 10V, Negative-QTOF	splash10-03di-0019000000-3f0cb0e2e76214741c6f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 20V, Negative-QTOF	splash10-03di-0059000000-f6e5c83ac4c0da584cb2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 40V, Negative-QTOF	splash10-053v-0090000000-6bb0ea8f0fc81b4c6fe2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 10V, Positive-QTOF	splash10-00kb-0090000000-2481a7edbba6f084774e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 20V, Positive-QTOF	splash10-014i-0290000000-cb95f5dda328775634d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 40V, Positive-QTOF	splash10-01r2-2970000000-fbf7163b326110801991	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 10V, Negative-QTOF	splash10-03di-0009000000-152b659b4891e36b54f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 20V, Negative-QTOF	splash10-03di-0009000000-ebd536c4ae3b2fe4f400	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Norgestrel 40V, Negative-QTOF	splash10-0api-1291000000-96856ddef9768dc9a2f8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09389

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Norgestrel

METLIN ID

Not Available

PubChem Compound

4542

PDB ID

Not Available

ChEBI ID

7630

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (+)-Norgestrel (HMDB0242257)

MOL for HMDB0242257 ((+)-Norgestrel)

3D MOL for HMDB0242257 ((+)-Norgestrel)

3D SDF for HMDB0242257 ((+)-Norgestrel)

3D-SDF for HMDB0242257 ((+)-Norgestrel)

PDB for HMDB0242257 ((+)-Norgestrel)

3D PDB for HMDB0242257 ((+)-Norgestrel)

SMILES for HMDB0242257 ((+)-Norgestrel)

INCHI for HMDB0242257 ((+)-Norgestrel)

Structure for HMDB0242257 ((+)-Norgestrel)

3D Structure for HMDB0242257 ((+)-Norgestrel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra