CHEBI:168629 - 6-[4-(6-carboxy-5-{3-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 6-[4-(6-carboxy-5-{3-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:168629
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H34O15
Net Charge 0
Average Mass 694.642
Monoisotopic Mass 694.18977
InChI InChI=1S/C35H34O15/c1-14-10-20(18-6-5-17(13-25(18)40)49-35-31(44)29(42)30(43)32(50-35)34(47)48)26(33(45)46)21(11-14)27-23(38)9-7-19(28(27)41)22(37)8-3-15-2-4-16(36)12-24(15)39/h2-9,11-13,20-21,26,29-32,35-36,38-44H,10H2,1H3,(H,45,46)(H,47,48)/b8-3+
InChIKey BNHBFRVUXRCFOD-FPYGCLRLSA-N
SMILES O1C(OC2=CC(O)=C(C3C(C(C=C(C3)C)C=4C(O)=C(C=CC4O)C(=O)/C=C/C5=C(O)C=C(O)C=C5)C(O)=O)C=C2)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-[4-(6-carboxy-5-{3-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168629) is a chalcones (CHEBI:23086)
IUPAC Name
6-[4-[6-carboxy-5-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0126414 HMDB
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