CHEBI:178040 - Peonidin 3-caffeoyl sophoroside-5-glucoside

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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 Peonidin 3-caffeoyl sophoroside-5-glucoside
ChEBI ID CHEBI:178040
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H49O24
Net Charge +1
Average Mass 949.840
Monoisotopic Mass 949.26083
InChI InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1
InChIKey DGVPBUDMTNUREK-UHFFFAOYSA-O
SMILES O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO
Metabolite of Species Details
Ipomoea batatas (NCBI:txid4120) Found in Root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Peonidin 3-caffeoyl sophoroside-5-glucoside (CHEBI:178040) is a flavonoid (CHEBI:47916)
Peonidin 3-caffeoyl sophoroside-5-glucoside (CHEBI:178040) is a glycoside (CHEBI:24400)
IUPAC Name
[3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0040501 HMDB
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