RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153887
RefMet name	Phthioceranic acid (C43)
Systematic name	2S,4S,6S,8S,10S,12S,14S,16S,18S-nonamethyl-tetratriacontanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 43:0	View other entries in RefMet with this sum composition
Exact mass	634.662781 (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	C43H86O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	350 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C43H86O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(2)26-35(3)27-36(4)28-37(5)29-38(6)30-39(7)31-40(8)32-41(9)33- 42(10)43(44)45/h34-42H,11-33H2,1-10H3,(H,44,45)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey	VLMCBZNGKAAYTN-UTALAWHWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=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 Phthioceranic acid (C43) 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 Phthioceranic acid (C43)
External Links
Pubchem CID	52921736
LIPID MAPS	LMFA01020304
ChEBI ID	165372
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)