RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153436
RefMet name	13-Methylheptatriacontane
Systematic name	13-Methylheptatriacontane
Synonyms	PubChem Synonyms
Exact mass	534.610351 (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	C38H78	View other entries in RefMet with this formula
Molecular descriptors
Molfile	4963 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C38H78/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-38(3)36-34-32-30-28-15-13-11-9-7-5-2/h38H,4-3 7H2,1-3H3
InChIKey	XBGZSXCXMVDZHG-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Hydrocarbons
Sub Class	Hydrocarbons
Distribution of 13-Methylheptatriacontane 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 13-Methylheptatriacontane
External Links
Pubchem CID	521782
LIPID MAPS	LMFA11000262
ChEBI ID	165731
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)