TAN-1496 A (CHEBI:216223)

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CHEBI:216223 - TAN-1496 A

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ChEBI ID	CHEBI:216223
ChEBI Name	TAN-1496 A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H28N2O9S2
Net Charge	0
Average Mass	528.605
Monoisotopic Mass	528.12362
SMILES	CC(=O)O[C@H]1[C@]2(OC(C)=O)C[C@]34SS[C@](CO)(C(=O)N3[C@@H]2C[C@@]12O[C@H](C)C(C)(C)C2=O)N(C)C4=O
InChI	InChI=1S/C22H28N2O9S2/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,35-34-21)17(30)24(13)21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1
InChIKey	WHJUXIMYCYVBTA-FWVPEBJBSA-N

Species of Metabolite	Component	Source	Comments
Microsphaeropsis (ncbitaxon:107453)	-	PubMed (8002382)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	TAN-1496 A (CHEBI:216223) is a 2,5-diketopiperazines (CHEBI:65061)
	TAN-1496 A (CHEBI:216223) is a indoles (CHEBI:24828)
	TAN-1496 A (CHEBI:216223) is a organic disulfide (CHEBI:35489)
	TAN-1496 A (CHEBI:216223) is a organic heteropentacyclic compound (CHEBI:38164)

IUPAC Name
[(1R,3S,4S,5R,5'R,7R,10R)-3-acetyloxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate

Manual Xrefs	Databases
8205462	ChemSpider