Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43214
Common Name:	Norgestimate
Systematic Name:	(1S,2R,5E,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	369.2304 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C23H31NO3
InChIKey:	KIQQMECNKUGGKA-NMYWJIRASA-N
ClassyFire superclass:	Lipids and lipid-like molecules
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@]12CC[C@@H]3[C@H]4CC/C(=NO)/C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)OC(=O)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6540478
CHEBI ID:	50815
HMDB ID:	HMDB0015092
Chemspider ID:	5022837
EPA CompTox DB:	DTXCID50210177
Plant Metabolite Hub(Pmhub):	MS000014670

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	381.19 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.89 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	5.17
Molar Refractivity:	104.63
Fraction sp3 Carbons:	0.74
sp3 Carbons:	17

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.