RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0140665
RefMet name	9S-HOTrE
Systematic name	9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 18:3;O	View other entries in RefMet with this sum composition
Exact mass	294.219495 (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	C18H30O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2065 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20, 21)/b4-3-,8-6-,14-11+/t17-/m1/s1
InChIKey	RIGGEAZDTKMXSI-MEBVTJQTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Octadecanoids
Sub Class	HOTrE
Distribution of 9S-HOTrE 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 9S-HOTrE
External Links
Pubchem CID	6439873
LIPID MAPS	LMFA02000024
ChEBI ID	80447
KEGG ID	C16326
HMDB ID	HMDB0247705
Spectral data for 9S-HOTrE standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)