CHEBI:169817 - 6-[4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI Name 6-[4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:169817
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H31NO11
Net Charge 0
Average Mass 533.530
Monoisotopic Mass 533.18971
InChI InChI=1S/C26H31NO11/c1-34-16-7-4-15(13-18(16)35-2)10-11-27-20(28)9-6-14-5-8-17(19(12-14)36-3)37-26-23(31)21(29)22(30)24(38-26)25(32)33/h4-9,12-13,21-24,26,29-31H,10-11H2,1-3H3,(H,27,28)(H,32,33)/b9-6+
InChIKey XTPQMURHIPQGIA-RMKNXTFCSA-N
SMILES O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)/C=C/C(=O)NCCC3=CC(OC)=C(OC)C=C3)C(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-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169817) is a glycoside (CHEBI:24400)
IUPAC Name
6-[4-[(E)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid