RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153636
RefMet name	Margaroleic acid
Alternative name	FA 17:1(9Z)
Systematic name	9E-heptadecenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 17:1	View other entries in RefMet with this sum composition
Exact mass	268.240230 (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	C17H32O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	494 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	QSBYPNXLFMSGKH-HJWRWDBZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCC/C=CCCCCCCCC(=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 Margaroleic 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 Margaroleic acid
External Links
Pubchem CID	101109963
LIPID MAPS	LMFA01030060
ChEBI ID	84328
KEGG ID	C16536
HMDB ID	HMDB0062437
NPAtlas DB	NP014865
Spectral data for Margaroleic acid standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)