CHEBI:169172 - Fumonisin B3

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Fumonisin B3
ChEBI ID CHEBI:169172
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H59NO14
Net Charge 0
Average Mass 705.839
Monoisotopic Mass 705.39356
InChI InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1
InChIKey CPCRJSQNWHCGOP-KUHXKYQKSA-N
SMILES O([C@H]([C@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCCCC[C@@H](O)[C@@H](N)C)C)C(=O)CC(CC(O)=O)C(O)=O
Metabolite of Species Details
Fusarium verticillioides (NCBI:txid117187) See: PubMed
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): mycotoxin
Poisonous substance produced by fungi.
(via fumonisin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Fumonisin B3 (CHEBI:169172) is a fumonisin (CHEBI:38224)
IUPAC Names
(2R)-2-[2-[(5R,6R,7S,9S,11R,18S,19R)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
2-[2-[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Manual Xrefs Databases
2299162 ChemSpider
78437254 ChemSpider
View more database links
Registry Number Type Source
136379-59-4 CAS Registry Number ChemIDplus