CHEBI:169537 - Kaempferol 7-cellobioside 3-sophoroside

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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 Kaempferol 7-cellobioside 3-sophoroside
ChEBI ID CHEBI:169537
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H50O26
Net Charge 0
Average Mass 934.803
Monoisotopic Mass 934.25903
InChI InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2
InChIKey ARCGCLWCGQKSSN-UHFFFAOYSA-N
SMILES O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC5OC(C(O)C(O)C5O)CO)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)C7OC(C(O)C(O)C7O)CO
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 Kaempferol 7-cellobioside 3-sophoroside (CHEBI:169537) is a flavonoids (CHEBI:72544)
Kaempferol 7-cellobioside 3-sophoroside (CHEBI:169537) is a glycoside (CHEBI:24400)
IUPAC Name
7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Manual Xref Database
HMDB0032786 HMDB
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