RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153913
RefMet name	Tuberculostearic acid
Systematic name	10R-methyl-octadecanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 19:0	View other entries in RefMet with this sum composition
Exact mass	298.287180 (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	C19H38O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	86 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKey	BEOUGZFCUMNGOU-GOSISDBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCC[C@@H](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	Branched FA
Distribution of Tuberculostearic 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 Tuberculostearic acid
External Links
Pubchem CID	9601092
LIPID MAPS	LMFA01020015
ChEBI ID	68565
KEGG ID	C16794
HMDB ID	HMDB0004085
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)