Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34375
Common Name:	Cholestenone
Systematic Name:	cholest-4-en-3-one
RefMet Name:	Cholestenone
Synonyms:	Cholestenone (delta 4) [PubChem Synonyms]
Exact Mass:	384.3392 (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:	C27H44O
InChIKey:	NYOXRYYXRWJDKP-GYKMGIIDSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91477
LIPID MAPS ID:	LMST01010015
CHEBI ID:	16175
HMDB ID:	HMDB0000921
KEGG ID:	C00599
Chemspider ID:	82602
METLIN ID:	3898
BMRB ID:	bmse000519
MetaCyc ID:	CPD-323
NP-MRD ID(NMR):	NP0001453
Plant Metabolite Hub(Pmhub):	MS000000207

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	429.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	7.60
Molar Refractivity:	118.05
Fraction sp3 Carbons:	0.89
sp3 Carbons:	24

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