RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0016397
RefMet name	CE 18:2
Alternative name	CE(18:2)
Systematic name	cholest-5-en-3beta-yl (9Z,12Z-octadecadienoate)
Sum Composition	CE 18:2	View other entries in RefMet with this sum composition
Exact mass	648.584530 (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	C45H76O2	View other entries in RefMet with this formula
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterol esters
Sub Class	Chol. esters (Cholesterol esters)
Distribution of CE 18:2 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting CE 18:2
External Links
ChEBI ID	183799
KEGG ID	C02530
Structural annotation level
Annotation level	4   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving CE 18:2

Rxn ID	KEGG Reaction	Enzyme
R01461	Acyl-CoA + Cholesterol <=> CoA + Cholesterol ester	Acyl-CoA:cholesterol O-acyltransferase
R01462	Cholesterol ester + H2O <=> Cholesterol + Fatty acid	cholesterol ester acylhydrolase

Table of KEGG human pathways containing CE 18:2

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2