RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153829
RefMet name	Gummiferol
Systematic name	8,9,10,11-diepoxy-14-acetoxy-12E-tetradecen-2,4,6-triyn-1-ol
Synonyms	PubChem Synonyms
Sum Composition	FA 16:9;O3	View other entries in RefMet with this sum composition
Exact mass	286.084125 (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	C16H14O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3107 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H14O5/c1-12(18)19-11-7-9-14-16(21-14)15-13(20-15)8-5-3-2-4-6-10-17/h7,9,13-17H,10-11H2,1H3/b9-7+
InChIKey	CVFDUGAXSFOYQC-VQHVLOKHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OC/C=C/C1C(C2C(C#CC#CC#CCO)O2)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty alcohols
Sub Class	Fatty alcohols
Distribution of Gummiferol 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 Gummiferol
External Links
Pubchem CID	5283268
LIPID MAPS	LMFA05000014
ChEBI ID	165515
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)