CHEBI:184800 - Fumonisin A1

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ChEBI Name Fumonisin A1
ChEBI ID CHEBI:184800
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000001855333
Download Molfile XML SDF
Formula C36H61NO16
Net Charge 0
Average Mass 763.875
Monoisotopic Mass 763.39903
InChI InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/t20-,21+,22+,24+,25+,26+,27-,28+,29-,34+/m0/s1
InChIKey ADACAMXIRQREOB-XUJMDKETSA-N
SMILES O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@H](O)C[C@@H](O)[C@H](NC(=O)C)C)C)C(=O)C[C@@H](CC(O)=O)C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Fusarium verticillioides (NCBI:txid117187) See: DOI
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 A1 (CHEBI:184800) is a fumonisin (CHEBI:38224)
IUPAC Names
(2R)-2-[2-[(5R,6R,7S,9S,11R,16S,18R,19R)-19-acetamido-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
2-[2-[(5R,6R,7S,9S,11R,16R,18S,19S)-19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Manual Xrefs Databases
4588885 ChemSpider
78443413 ChemSpider
View more database links
Registry Number Type Source
117415-48-2 CAS Registry Number ChemIDplus