RefMet Compound Details

RefMet ID	RM0009831
MW structure	28710 (View MW Metabolite Database details)
RefMet name	Squalene
Systematic name	Squalene
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)
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
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
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Pubchem CID	5280370
ChEBI ID	15440
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