Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34396
Common Name:	Lathosterol
Systematic Name:	cholest-7-en-3beta-ol
RefMet Name:	Lathosterol
Synonyms:	[PubChem Synonyms]
Exact Mass:	386.3549 (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:	C27H46O
InChIKey:	IZVFFXVYBHFIHY-SKCNUYALSA-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]2C3=CC[C@H]4C[C@@H](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:	65728
LIPID MAPS ID:	LMST01010089
CHEBI ID:	17168
HMDB ID:	HMDB0001170
KEGG ID:	C01189
Chemspider ID:	59151
METLIN ID:	6052
MetaCyc ID:	CPD-4186
NP-MRD ID(NMR):	NP0000336
Plant Metabolite Hub(Pmhub):	MS000017144

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	432.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	7.68
Molar Refractivity:	119.56
Fraction sp3 Carbons:	0.93
sp3 Carbons:	25

Human Pathway links:

HMDB and KEGG 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