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

2021-09-11 15:33:15 UTC

Update Date

2021-09-26 23:10:50 UTC

HMDB ID

HMDB0255739

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Norgestomet

Description

Norgestomet belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Norgestomet. This compound has been identified in human blood as reported by (PMID: 31557052 ). Norgestomet is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Norgestomet 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

  Mrv1652309112117332D          

 27 30  0  0  0  0            999 V2000
    2.0872   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

HMDB0255739
     RDKit          3D
Norgestomet
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2454   -1.7860    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -0.5544    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    0.5451    1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.5731    0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.5707    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.4115   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    1.1218   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    2.4532   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.4202    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.9868    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.3234   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.0751    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.3402   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    1.6714   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    0.6573    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.5835    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.4143    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -0.1330    2.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.7370    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.6717    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.2950    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1903    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -1.3924    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.1455   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.0258    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.1212   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.1652   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -1.7266    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -2.6858    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.8179    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    1.8599   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.3540   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608    0.0699   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.8414    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    2.2669    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    3.1004    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.8198    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    2.0431   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.9272    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.5581   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    2.2281   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    2.6796   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.7358   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.2564   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -2.4497    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -2.1124    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -1.8301   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.3874    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.1152    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.0235    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -2.1299    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -2.7186   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.0150   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.6560   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.8125    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -1.9258    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.1300   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.1965   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.4876   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26  5  1  0
 26 11  1  0
 22 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

  Mrv1652309112117332D          

 27 30  0  0  0  0            999 V2000
    2.0872   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255739

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3

> <INCHI_KEY>
IWSXBCZCPVUWHT-UHFFFAOYSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.054717502788336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-15,17-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.8292766643333342

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.199405497467055

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.810750505458312

> <JCHEM_PKA_STRONGEST_BASIC>
-4.72764091848616

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
103.33029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-15,17-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255739
     RDKit          3D
Norgestomet
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2454   -1.7860    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -0.5544    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    0.5451    1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.5731    0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.5707    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.4115   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    1.1218   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    2.4532   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.4202    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.9868    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.3234   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.0751    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.3402   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    1.6714   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    0.6573    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.5835    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.4143    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -0.1330    2.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.7370    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.6717    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.2950    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1903    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -1.3924    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.1455   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.0258    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.1212   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.1652   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -1.7266    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -2.6858    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.8179    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    1.8599   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.3540   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608    0.0699   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.8414    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    2.2669    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    3.1004    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.8198    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    2.0431   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.9272    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.5581   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    2.2281   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    2.6796   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.7358   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.2564   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -2.4497    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -2.1124    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -1.8301   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.3874    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.1152    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.0235    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -2.1299    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -2.7186   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.0150   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.6560   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.8125    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -1.9258    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.1300   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.1965   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.4876   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26  5  1  0
 26 11  1  0
 22 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.896  -2.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.163  -1.787   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.957  -2.745   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.596  -2.353   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.357  -0.859   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.583   0.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.388   1.601   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.003  -0.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   27                                             
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9   12                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17   26                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   16                                                       
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0255739
HETATM    1  C1  UNL     1      -5.245  -1.786   1.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.517  -0.554   1.212  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.052   0.545   1.465  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.285  -0.573   0.578  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.589   0.571   0.193  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.309   1.412  -0.767  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.642   1.122  -1.344  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.772   2.453  -1.138  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.280   1.420   1.409  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.931   1.987   1.136  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.382   1.323  -0.108  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.099   1.075   0.034  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.861   1.340  -1.229  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.276   1.671  -0.811  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.741   0.657   0.150  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.051   0.583   0.354  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.530  -0.414   1.300  1.00  0.00           C  
HETATM   18  O4  UNL     1       6.471  -0.133   2.084  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.861  -1.737   1.280  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.485  -1.672   0.654  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.902  -0.295   0.921  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.449  -0.190   0.752  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.672  -1.392   0.405  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.859  -2.145  -0.816  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.809  -1.026   0.529  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.213   0.121  -0.328  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.340  -0.165  -1.775  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.532  -1.727   2.692  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.633  -2.686   1.435  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.206  -1.818   1.042  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.354   1.860  -0.922  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.557   1.354  -2.439  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.961   0.070  -1.233  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.329   0.841   2.353  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.009   2.267   1.516  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.945   3.100   0.987  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.279   1.820   2.018  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.484   2.043  -0.964  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.430   1.927   0.716  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.914   0.558  -1.963  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.358   2.228  -1.706  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.283   2.680  -0.351  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.896   1.736  -1.723  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.746   1.256  -0.171  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.531  -2.450   0.740  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.822  -2.112   2.330  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.629  -1.830  -0.419  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.857  -2.387   1.185  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.221  -0.115   2.000  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.027   0.023   1.804  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.819  -2.130   1.261  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.105  -2.719  -1.020  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.585  -3.015  -0.750  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.081  -1.656  -1.751  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.080  -0.813   1.573  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.390  -1.926   0.222  1.00  0.00           H  
HETATM   57  H30 UNL     1      -0.417   0.130  -2.318  1.00  0.00           H  
HETATM   58  H31 UNL     1      -1.662  -1.196  -2.019  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.146   0.488  -2.226  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    9   26
CONECT    6    7    8    8
CONECT    7   31   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   26   38
CONECT   12   13   22   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   16   21
CONECT   16   17   44
CONECT   17   18   18   19
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   49
CONECT   22   23   50
CONECT   23   24   25   51
CONECT   24   52   53   54
CONECT   25   26   55   56
CONECT   26   27
CONECT   27   57   58   59
END

HMDB0255739
     RDKit          3D
Norgestomet
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2454   -1.7860    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -0.5544    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    0.5451    1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.5731    0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.5707    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.4115   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    1.1218   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    2.4532   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.4202    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.9868    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.3234   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.0751    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.3402   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    1.6714   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    0.6573    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.5835    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.4143    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -0.1330    2.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.7370    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.6717    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.2950    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1903    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -1.3924    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.1455   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.0258    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.1212   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.1652   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -1.7266    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -2.6858    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.8179    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    1.8599   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.3540   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608    0.0699   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.8414    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    2.2669    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    3.1004    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.8198    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    2.0431   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.9272    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.5581   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    2.2281   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    2.6796   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.7358   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.2564   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -2.4497    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -2.1124    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -1.8301   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.3874    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.1152    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.0235    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -2.1299    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -2.7186   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.0150   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.6560   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.8125    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -1.9258    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.1300   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.1965   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.4876   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26  5  1  0
 26 11  1  0
 22 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Acetyl-15,17-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl acetic acid	HMDB

Chemical Formula

C₂₃H₃₂O₄

Average Molecular Weight

372.505

Monoisotopic Molecular Weight

372.23005951

IUPAC Name

14-acetyl-15,17-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

Traditional Name

14-acetyl-15,17-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12

InChI Identifier

InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3

InChI Key

IWSXBCZCPVUWHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
20-oxosteroid
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Alpha-acyloxy ketone
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0255739)

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	2.95	ALOGPS
logP	3.83	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	17.81	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.33 m³·mol⁻¹	ChemAxon
Polarizability	42.05 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
DeepCCS	[M-2H]-	218.188	30932474
DeepCCS	[M+Na]+	193.416	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norgestomet	CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12	3794.8	Standard polar	33892256
Norgestomet	CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12	2799.9	Standard non polar	33892256
Norgestomet	CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12	2978.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norgestomet,1TMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3C(C)CC21C	2919.0	Semi standard non polar	33892256
Norgestomet,1TMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3C(C)CC21C	2895.8	Standard non polar	33892256
Norgestomet,1TMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3C(C)CC21C	3423.8	Standard polar	33892256
Norgestomet,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3C(C)CC21C	3016.5	Semi standard non polar	33892256
Norgestomet,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3C(C)CC21C	2895.7	Standard non polar	33892256
Norgestomet,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3C(C)CC21C	3500.3	Standard polar	33892256
Norgestomet,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3C(C)CC21C	2942.1	Semi standard non polar	33892256
Norgestomet,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3C(C)CC21C	2948.7	Standard non polar	33892256
Norgestomet,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3C(C)CC21C	3498.2	Standard polar	33892256
Norgestomet,1TBDMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3C(C)CC21C	3175.4	Semi standard non polar	33892256
Norgestomet,1TBDMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3C(C)CC21C	3126.6	Standard non polar	33892256
Norgestomet,1TBDMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3C(C)CC21C	3539.9	Standard polar	33892256
Norgestomet,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3C(C)CC21C	3271.5	Semi standard non polar	33892256
Norgestomet,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3C(C)CC21C	3165.9	Standard non polar	33892256
Norgestomet,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3C(C)CC21C	3622.0	Standard polar	33892256
Norgestomet,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3C(C)CC21C	3436.6	Semi standard non polar	33892256
Norgestomet,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3C(C)CC21C	3388.6	Standard non polar	33892256
Norgestomet,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3C(C)CC21C	3683.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norgestomet GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-4389000000-33832d3cdf5ec43a3877	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norgestomet GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10723885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Norgestomet

METLIN ID

Not Available

PubChem Compound

12942434

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

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 Norgestomet (HMDB0255739)

MOL for HMDB0255739 (Norgestomet)

3D MOL for HMDB0255739 (Norgestomet)

3D SDF for HMDB0255739 (Norgestomet)

3D-SDF for HMDB0255739 (Norgestomet)

PDB for HMDB0255739 (Norgestomet)

3D PDB for HMDB0255739 (Norgestomet)

SMILES for HMDB0255739 (Norgestomet)

INCHI for HMDB0255739 (Norgestomet)

Structure for HMDB0255739 (Norgestomet)

3D Structure for HMDB0255739 (Norgestomet)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra