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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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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
ChEBI ID CHEBI:168688
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H28O15
Net Charge 0
Average Mass 628.539
Monoisotopic Mass 628.14282
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
SMILES O1C(OC=2C=C(C3C4=C(OC(=O)C3)C=5CC(O)C(OC5C=C4O)C6=CC(O)=C(O)C=C6)C=CC2O)C(O)C(O)C(O)C1C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
HMDB0124850 HMDB
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