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CHEBI:62554 - fumonisin B1(3-)

ChEBI IDCHEBI:62554
ChEBI Namefumonisin B1(3-)
Stars
ASCII Namefumonisin B1(3-)
DefinitionA tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3.
Last Modified8 July 2011
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC34H56NO15
Net Charge-3
Average Mass718.814
Monoisotopic Mass718.36664
SMILESCCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
InChIKeyUVBUBMSSQKOIBE-DSLOAKGESA-K
ChEBI Ontology
Outgoing Relation(s)
fumonisin B1(3-) (CHEBI:62554) is a ammonium ion derivative (CHEBI:35274)
fumonisin B1(3-) (CHEBI:62554) is a tetracarboxylic acid anion (CHEBI:35754)
fumonisin B1(3-) (CHEBI:62554) is conjugate base of fumonisin B1 (CHEBI:38221)
Incoming Relation(s)
fumonisin B1 (CHEBI:38221) is conjugate acid of fumonisin B1(3-) (CHEBI:62554)
IUPAC Name 
(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-ammonio-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioate
UniProt Name  Source
fumonisin B1UniProt
Manual XrefsDatabases
CPD-13181MetaCyc
Citations