Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28710
Common Name:	Squalene
Systematic Name:	Squalene
RefMet Name:	Squalene
Synonyms:	[PubChem Synonyms]
Exact Mass:	410.3913 (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:	C30H50
InChIKey:	YYGNTYWPHWGJRM-AAJYLUCBSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C30 isoprenoids (triterpenes) [PR0106]
LIPID MAPS level4class:	Acyclic triterpenoids [LMPR010601]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)/C)/C)C
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:	5280370
LIPID MAPS ID:	LMPR0106010002
CHEBI ID:	15440
HMDB ID:	HMDB0000256
KEGG ID:	C00751
BMRB ID:	bmse000484
MetaCyc ID:	SQUALENE
NP-MRD ID(NMR):	NP0001042
EPA CompTox DB:	DTXCID8047921
Plant Metabolite Hub(Pmhub):	MS000015674
PhytoHub ID:	PHUB000018

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	15
van der Waals Molecular volume:	511.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	10.60
Molar Refractivity:	140.06
Fraction sp3 Carbons:	0.60
sp3 Carbons:	18

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