CHEBI:168855 - 6-{4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI Name 6-{4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:168855
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H28O12
Net Charge 0
Average Mass 532.498
Monoisotopic Mass 532.15808
InChI InChI=1S/C26H28O12/c1-10-7-13(18(24(33)34)14(8-10)19-15(27)3-2-4-16(19)28)12-6-5-11(9-17(12)29)37-26-22(32)20(30)21(31)23(38-26)25(35)36/h2-6,8-9,13-14,18,20-23,26-32H,7H2,1H3,(H,33,34)(H,35,36)
InChIKey BYTBENMGSVPZAN-UHFFFAOYSA-N
SMILES O1C(OC2=CC(O)=C(C3C(C(C=C(C3)C)C4=C(O)C=CC=C4O)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-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168855) is a glycoside (CHEBI:24400)
IUPAC Name
6-[4-[6-carboxy-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0126426 HMDB
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