CHEBI:169278 - 3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

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ChEBI Name 3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid
ChEBI ID CHEBI:169278
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H26O14
Net Charge 0
Average Mass 502.425
Monoisotopic Mass 502.13226
InChI InChI=1S/C21H26O14/c22-11(32-7-10-12(23)13(24)16(27)20(31)34-10)6-3-8-1-4-9(5-2-8)33-21-17(28)14(25)15(26)18(35-21)19(29)30/h1-6,10,12-18,20-21,23-28,31H,7H2,(H,29,30)/b6-3+
InChIKey NTVOIFUKCCLHMR-ZZXKWVIFSA-N
SMILES O1C(C(O)C(O)C(O)C1O)COC(=O)/C=C/C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2
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 3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid (CHEBI:169278) is a glycoside (CHEBI:24400)
IUPAC Name
3,4,5-trihydroxy-6-[4-[(E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-enyl]phenoxy]oxane-2-carboxylic acid
Manual Xref Database
HMDB0125131 HMDB
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