CHEBI:169803 - Fumonisin C2

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 C2
ChEBI ID CHEBI:169803
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000001855333
Download Molfile XML SDF
Formula C33H57NO14
Net Charge 0
Average Mass 691.812
Monoisotopic Mass 691.37791
InChI InChI=1S/C33H57NO14/c1-4-5-11-21(3)31(48-30(42)17-23(33(45)46)15-28(39)40)26(47-29(41)16-22(32(43)44)14-27(37)38)13-20(2)10-8-6-7-9-12-24(35)18-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t20-,21+,22+,23+,24+,25-,26-,31+/m0/s1
InChIKey QYKFBSMPFHDZBZ-SOBJHFRFSA-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](CCCCCC[C@@H](O)C[C@H](O)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Fumonisin C2 (CHEBI:169803) has functional parent pentacarboxylic acid (CHEBI:35743)
Fumonisin C2 (CHEBI:169803) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R)-2-[2-[(5R,6R,7S,9S,16R,18S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
Manual Xrefs Databases
24823224 ChemSpider
LMSP01080028 LIPID MAPS
View more database links