RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118440
RefMet name	Homophytanic acid
Systematic name	4,8,12,16-tetramethyl-heptadecanoic acid
Synonyms	PubChem Synonyms
Exact mass	326.318480 (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	C21H42O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	29105 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)
InChIKey	ORMFWDWAJNERRN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Homophytanic 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 Homophytanic acid
External Links
Pubchem CID	3080668
LIPID MAPS	LMPR0104010038
ChEBI ID	166678
HMDB ID	HMDB0002337
Chemspider ID	2338414
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)