RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153738
RefMet name	Sativic acid
Systematic name	9,10,12,13-tetrahydroxy-octadecanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 18:0;O4	View other entries in RefMet with this sum composition
Exact mass	348.251190 (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	C18H36O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2184 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)
InChIKey	VJOGZGLNDROOFS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCC(C(CC(C(CCCCCCCC(=O)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Octadecanoids
Sub Class	Other Octadecanoids
Distribution of Sativic 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 Sativic acid
External Links
Pubchem CID	92800
LIPID MAPS	LMFA02000148
ChEBI ID	138499
HMDB ID	HMDB0302836
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)