CHEBI:168211 - 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside)
ChEBI ID CHEBI:168211
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H24O11
Net Charge 0
Average Mass 452.412
Monoisotopic Mass 452.13186
InChI InChI=1S/C21H24O11/c1-2-3-6-11-10-5-4-7-12(16(10)20(28)30-11)31-21-19(27)18(26)17(25)13(32-21)9-29-15(24)8-14(22)23/h4-7,13,17-19,21,25-27H,2-3,8-9H2,1H3,(H,22,23)/b11-6+
InChIKey CCRZCLUIQCKUKD-IZZDOVSWSA-N
SMILES O1C(C(O)C(O)C(O)C1OC=2C3=C(\C(\OC3=O)=C/CCC)C=CC2)COC(=O)CC(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 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) (CHEBI:168211) is a glycoside (CHEBI:24400)
IUPAC Name
3-[[6-[[(1E)-1-butylidene-3-oxo-2-benzouran-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual Xref Database
HMDB0034753 HMDB
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