RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009831
RefMet name	Squalene
Systematic name	Squalene
Synonyms	PubChem Synonyms
Exact mass	410.391250 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C30H50	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28710 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3 /b27-17+,28-18+,29-23+,30-24+
InChIKey	YYGNTYWPHWGJRM-AAJYLUCBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Squalene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Squalene
External Links
Pubchem CID	5280370
LIPID MAPS	LMPR0106010002
ChEBI ID	15440
KEGG ID	C00751
HMDB ID	HMDB0000256
MetaCyc ID	SQUALENE
EPA CompTox	DTXCID8047921
PhytoHub DB	PHUB000018
Spectral data for Squalene standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Squalene

Rxn ID	KEGG Reaction	Enzyme
R02872	Presqualene diphosphate + NADPH + H+ <=> Diphosphate + Squalene + NADP+	presqualene-diphosphate diphosphate-lyase (reducing, squalene-forming)
R02874	Squalene + Oxygen + [Reduced NADPH---hemoprotein reductase] <=> (S)-2,3-Epoxysqualene + [Oxidized NADPH---hemoprotein reductase] + H2O	squalene,NADPH-hemoprotein:oxygen oxidoreductase (2,3-epoxidizing)
R06223	2 trans,trans-Farnesyl diphosphate + NADPH + H+ <=> Squalene + 2 Diphosphate + NADP+	squalene synthase
R12355	Squalene + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> (S)-2,3-Epoxysqualene + 2 Ferricytochrome b5 + H2O	Squalene + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> (S)-2,3-Epoxysqualene + 2 Ferricytochrome b5 + H2O

Table of KEGG human pathways containing Squalene

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2
hsa01100	Metabolic pathways	2