RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012706
RefMet name	CE 12:0
Alternative name	CE(12:0)
Synonyms	PubChem Synonyms
Sum Composition	CE 12:0	View other entries in RefMet with this sum composition
Exact mass	568.521930 (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	C39H68O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34667 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	RMLFYKFCGMSLTB-ZBDFTZOCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]23)C1 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 12:0 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 CE 12:0
External Links
Pubchem CID	102182
LIPID MAPS	LMST01020001
ChEBI ID	183816
KEGG ID	C02530
HMDB ID	HMDB0002262
Chemspider ID	92314
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 12:0

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 12:0

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2