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CHEBI:38221 - fumonisin B1

ChEBI IDCHEBI:38221
ChEBI Namefumonisin B1
Stars
ASCII Namefumonisin B1
DefinitionA diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol.
Secondary ChEBI IDCHEBI:94970
Last Modified28 November 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC34H59NO15
Net Charge0
Average Mass721.838
Monoisotopic Mass721.38847
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)N)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)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
InChIKeyUVBUBMSSQKOIBE-DSLOAKGESA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
fumonisin B1 (CHEBI:38221) has functional parent (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol (CHEBI:62519)
fumonisin B1 (CHEBI:38221) has role carcinogenic agent (CHEBI:50903)
fumonisin B1 (CHEBI:38221) has role metabolite (CHEBI:25212)
fumonisin B1 (CHEBI:38221) is a diester (CHEBI:51307)
fumonisin B1 (CHEBI:38221) is a fumonisin (CHEBI:38224)
fumonisin B1 (CHEBI:38221) is a primary amino compound (CHEBI:50994)
fumonisin B1 (CHEBI:38221) is a triol (CHEBI:27136)
fumonisin B1 (CHEBI:38221) is conjugate acid of fumonisin B1(3-) (CHEBI:62554)
Incoming Relation(s)
N-(hexacosanoyl)-fumonisin B1(4−) (CHEBI:233618) has functional parent fumonisin B1 (CHEBI:38221)
fumonisin B1(3-) (CHEBI:62554) is conjugate base of fumonisin B1 (CHEBI:38221)
IUPAC Name 
(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid
Synonyms  Source
MacrofusineChemIDplus
Fumonisin B1ChemIDplus
FB1ChEBI
Manual XrefsDatabases
LMSP01080022LIPID MAPS
CPD-13181MetaCyc
C19241KEGG COMPOUND
LSM-6190LINCS
Registry NumbersSources
CAS:116355-83-0ChemIDplus
CAS:116355-83-0KEGG COMPOUND
Citations