AAL Toxin Te2 (CHEBI:225489)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225489 - AAL Toxin Te2

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:225489
ChEBI Name	AAL Toxin Te2
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C27H49NO9
Net Charge	0
Average Mass	531.687
Monoisotopic Mass	531.34073
SMILES	CC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](O)C[C@@H](C)CCCCCCCC[C@H](O)CNC(C)=O
InChI	InChI=1S/C27H49NO9/c1-5-19(3)26(37-25(34)16-21(27(35)36)15-24(32)33)23(31)14-18(2)12-10-8-6-7-9-11-13-22(30)17-28-20(4)29/h18-19,21-23,26,30-31H,5-17H2,1-4H3,(H,28,29)(H,32,33)(H,35,36)/t18-,19+,21+,22-,23-,26+/m0/s1
InChIKey	QTIJREXVLUELSX-IGLGTWCISA-N

Species of Metabolite	Component	Source	Comments
Alternaria alternata f.species lycopersici (ncbitaxon:1261141)	-	DOI (10.1021/jf00038a018)

ChEBI Ontology

Outgoing Relation(s)
	AAL Toxin Te2 (CHEBI:225489) is a carbonyl compound (CHEBI:36586)

IUPAC Name
(2R)-2-[2-[(3R,4R,5S,7S,16S)-17-acetamido-5,16-dihydroxy-3,7-dimethylheptadecan-4-yl]oxy-2-oxoethyl]butanedioic acid

Manual Xrefs	Databases
78440436	ChemSpider