AAL Toxin Tb1 (CHEBI:199450)

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CHEBI:199450 - AAL Toxin Tb1

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ChEBI ID	CHEBI:199450
ChEBI Name	AAL Toxin Tb1
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H47NO9
Net Charge	0
Average Mass	505.649
Monoisotopic Mass	505.32508
SMILES	CC[C@@H](C)[C@@H](O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O
InChI	InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18+,19+,20-,21-,24+/m0/s1
InChIKey	CTXQVLLVFBNZKL-NMKPKAMASA-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 Tb1 (CHEBI:199450) is a carbonyl compound (CHEBI:36586)

IUPAC Name
(2R)-2-[2-[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid

Manual Xrefs	Databases
78440048	ChemSpider