Ascospiroketal A (CHEBI:198660)

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CHEBI:198660 - Ascospiroketal A

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ChEBI ID	CHEBI:198660
ChEBI Name	Ascospiroketal A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C23H34O8
Net Charge	0
Average Mass	438.517
Monoisotopic Mass	438.22537
SMILES	CC(C/C=C\C=C\[C@H]1CC[C@]2(C[C@@H]3OC[C@](C)(C(=O)O)[C@@H]3O2)O1)OC(=O)C(C)C(C)O
InChI	InChI=1S/C23H34O8/c1-14(29-20(25)15(2)16(3)24)8-6-5-7-9-17-10-11-23(30-17)12-18-19(31-23)22(4,13-28-18)21(26)27/h5-7,9,14-19,24H,8,10-13H2,1-4H3,(H,26,27)/b6-5-,9-7+/t14?,15?,16?,17-,18-,19+,22-,23-/m0/s1
InChIKey	HITJIMVQWUIHFQ-YFDCLKMTSA-N

Species of Metabolite	Component	Source	Comments
Ascochyta (ncbitaxon:5453)	-	PubMed (17217274)

ChEBI Ontology

Outgoing Relation(s)
	Ascospiroketal A (CHEBI:198660) is a furofuran (CHEBI:47790)

IUPAC Name
(3S,3aS,5S,5'R,6aS)-5'-[(1E,3Z)-6-(3-hydroxy-2-methylbutanoyl)oxyhepta-1,3-dienyl]-3-methylspiro[2,3a,6,6a-tetrahydrouro[3,2-b]uran-5,2'-oxolane]-3-carboxylic acid

Manual Xrefs	Databases
17214418	ChemSpider