RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157464
RefMet name	Fumonisin C4
Systematic name	(2R)-2-[2-[(5R,6R,7S,9S,19S)-20-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-19-hydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Synonyms	PubChem Synonyms
Exact mass	675.382995 (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	C33H57NO13	View other entries in RefMet with this formula
Molecular descriptors
Molfile	30525 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C33H57NO13/c1-4-5-13-22(3)31(47-30(41)19-24(33(44)45)17-28(38)39)26(46-29(40)18-23(32(42)43)16-27(36)37)15-21(2)12-10-8-6 -7-9-11-14-25(35)20-34/h21-26,31,35H,4-20,34H2,1-3H3,(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t21-,22+,23+,24+,25-,26-,31+/m0/s1
InChIKey	XRBVYXJCGATDLV-RVOPWPSLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H](CN)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Distribution of Fumonisin C4 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 Fumonisin C4
External Links
Pubchem CID	42608364
LIPID MAPS	LMSP01080030
ChEBI ID	207279
Spectral data for Fumonisin C4 standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)