6-[4-(6-carboxy-5-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:187325)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187325 - 6-[4-(6-carboxy-5-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Take structure to advanced search

ChEBI ID	CHEBI:187325
ChEBI Name	6-[4-(6-carboxy-5-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C39H40O14
Net Charge	0
Average Mass	732.735
Monoisotopic Mass	732.24181
SMILES	CC(C)=CCc1c(O)ccc2cc(-c3cc(O)c(C4C=C(C)CC(c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)cc5O)C4C(=O)O)c(O)c3)oc12
InChI	InChI=1S/C39H40O14/c1-16(2)4-7-22-25(40)9-5-18-14-29(52-35(18)22)19-12-27(42)31(28(43)13-19)24-11-17(3)10-23(30(24)37(47)48)21-8-6-20(15-26(21)41)51-39-34(46)32(44)33(45)36(53-39)38(49)50/h4-6,8-9,11-15,23-24,30,32-34,36,39-46H,7,10H2,1-3H3,(H,47,48)(H,49,50)
InChIKey	ZUDIJRWNTQQLLT-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	feces (BTO:0000440)	MetaboLights (MTBLS3750)	Strain: C57BL/6 Mouse [NCIT:C14424]

ChEBI Ontology

Outgoing Relation(s)
	6-[4-(6-carboxy-5-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:187325) is a benzofurans (CHEBI:35259)

IUPAC Name
6-[4-[6-carboxy-5-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzouran-2-yl]phenyl]-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Manual Xrefs	Databases
HMDB0126171	HMDB