Fumagiringillin (CHEBI:198454)

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CHEBI:198454 - Fumagiringillin

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ChEBI ID	CHEBI:198454
ChEBI Name	Fumagiringillin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H36O8
Net Charge	0
Average Mass	476.566
Monoisotopic Mass	476.24102
SMILES	CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(O)CO[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChI	InChI=1S/C26H36O8/c1-18(2)13-14-20(27)25(3)24-23(32-4)19(15-16-26(24,31)17-33-25)34-22(30)12-10-8-6-5-7-9-11-21(28)29/h5-13,19-20,23-24,27,31H,14-17H2,1-4H3,(H,28,29)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25-,26+/m1/s1
InChIKey	CTJMHUNIVHCSLW-CVKHXQCASA-N

Species of Metabolite	Component	Source	Comments
Aspergillus fumigatus (ncbitaxon:746128)	-	PubMed (15332872)

ChEBI Ontology

Outgoing Relation(s)
	Fumagiringillin (CHEBI:198454) is a 2-benzofurans (CHEBI:38831)

IUPAC Name
(2E,4E,6E,8E)-10-[[(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydro-2-benzouran-5-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

Manual Xrefs	Databases
9663197	ChemSpider