Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34394
Common Name:	24,25-dihydrolanosterol
Systematic Name:	5alpha-lanost-8-en-3beta-ol
RefMet Name:	24,25-Dihydrolanosterol
Synonyms:	24-dihydrolanosterol [PubChem Synonyms]
Exact Mass:	428.4018 (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:	C30H52O
InChIKey:	MBZYKEVPFYHDOH-BQNIITSRSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cholesterol and derivatives [ST0101]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)O
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:	440560
LIPID MAPS ID:	LMST01010087
CHEBI ID:	28113
HMDB ID:	HMDB0006839
KEGG ID:	C05109
Chemspider ID:	389460
MetaCyc ID:	CPD-8606
Plant Metabolite Hub(Pmhub):	MS000018567

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	484.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	8.85
Molar Refractivity:	133.42
Fraction sp3 Carbons:	0.93
sp3 Carbons:	28

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