RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153200
RefMet name	Sapienic acid
Alternative name	FA 16:1(6Z)
Systematic name	6Z-hexadecenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 16:1	View other entries in RefMet with this sum composition
Exact mass	254.224580 (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	C16H30O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	687 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-
InChIKey	NNNVXFKZMRGJPM-KHPPLWFESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCC/C=C\CCCCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Unsaturated FA
Distribution of Sapienic acid 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 Sapienic acid
External Links
Pubchem CID	5312419
LIPID MAPS	LMFA01030267
ChEBI ID	76244
KEGG ID	C21942
HMDB ID	HMDB0257483
EPA CompTox	DTXCID701037502
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)