6-{5-[12-(3,4-dihydroxyphenyl)-8,13-dihydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1(10),2(7),8-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168688)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168688 - 6-{5-[12-(3,4-dihydroxyphenyl)-8,13-dihydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1(10),2(7),8-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Take structure to advanced search

ChEBI ID	CHEBI:168688
ChEBI Name	6-{5-[12-(3,4-dihydroxyphenyl)-8,13-dihydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1(10),2(7),8-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H28O15
Net Charge	0
Average Mass	628.539
Monoisotopic Mass	628.14282
SMILES	O=C1CC(c2ccc(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)c2c(O)cc3c(c2O1)CC(O)C(c1ccc(O)c(O)c1)O3
InChI	InChI=1S/C30H28O15/c31-14-3-2-11(5-16(14)33)26-18(35)7-13-19(42-26)9-17(34)22-12(8-21(36)44-27(13)22)10-1-4-15(32)20(6-10)43-30-25(39)23(37)24(38)28(45-30)29(40)41/h1-6,9,12,18,23-26,28,30-35,37-39H,7-8H2,(H,40,41)
InChIKey	XYSIIVQWRJRVDK-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Malus domestica (ncbitaxon:3750)	exocarp (BTO:0000733)	MetaboLights (MTBLS2384)	Strain: Malus x domestica Borkh. cv. Ruixue

ChEBI Ontology

Outgoing Relation(s)
	6-{5-[12-(3,4-dihydroxyphenyl)-8,13-dihydroxy-4-oxo-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1(10),2(7),8-trien-6-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168688) is a catechin (CHEBI:23053)

IUPAC Name
6-[5-[8-(3,4-dihydroxyphenyl)-5,9-dihydroxy-2-oxo-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-4-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Manual Xrefs	Databases
HMDB0124850	HMDB