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CHEBI:200237 - AAL-Toxin

Default Structure
ChEBI IDCHEBI:200237
ChEBI NameAAL-Toxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H47NO10
Net Charge0
Average Mass521.648
Monoisotopic Mass521.32000
SMILESCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(O)CC(C)CCCCC[C@@H](O)[C@@H](O)C[C@H](O)CN
InChIInChI=1S/C25H47NO10/c1-4-16(3)24(36-23(33)12-17(25(34)35)11-22(31)32)21(30)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-30H,4-14,26H2,1-3H3,(H,31,32)(H,34,35)/t15?,16?,17?,18-,19+,20-,21?,24?/m0/s1
InChIKeyDOFQASYPBACFKP-UMSUPTIDSA-N
Species of MetaboliteComponentSourceComments
Alternaria alternata (ncbitaxon:5599) - DOI (10.1016/0041-0101(93)90153-a)
ChEBI Ontology
Outgoing Relation(s)
AAL-Toxin (CHEBI:200237) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
2-[2-[(13R,14S,16S)-17-amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl]oxy-2-oxoethyl]butanedioic acid
Manual XrefsDatabases
78445645ChemSpider