Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34457
Common Name:	3-dehydro-4-methylzymosterol
Systematic Name:	4-methyl-5alpha-cholesta-8,24-dien-3-one
Synonyms:	(5alpha)-4-methylcholesta-8,24-dien-3-one; 3-Keto-4-methylzymosterol [PubChem Synonyms]
Exact Mass:	396.3392 (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:	C28H44O
InChIKey:	DBPZYKHQDWKORQ-MWEYQPRESA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
SMILES:	CC(=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@@H]1CC3)C
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24906328
LIPID MAPS ID:	LMST01010167
CHEBI ID:	50593
HMDB ID:	HMDB0006838
KEGG ID:	C15816
MetaCyc ID:	CPD-4578
Plant Metabolite Hub(Pmhub):	MS000024835

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	444.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	7.91
Molar Refractivity:	122.65
Fraction sp3 Carbons:	0.82
sp3 Carbons:	23

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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