CHEBI:186435 - Hexandraside C

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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 Hexandraside C
ChEBI ID CHEBI:186435
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C43H56O24
Net Charge 0
Average Mass 956.897
Monoisotopic Mass 956.31615
InChI InChI=1S/C43H56O24/c1-14(2)4-9-18-20(60-43-38(30(54)26(50)22(13-45)62-43)65-40-32(56)27(51)25(49)21(12-44)61-40)11-10-19-24(48)36(34(63-35(18)19)16-5-7-17(46)8-6-16)64-42-37(29(53)23(47)15(3)59-42)66-41-33(57)28(52)31(55)39(58)67-41/h4-8,10-11,15,21-23,25-33,37-47,49-58H,9,12-13H2,1-3H3
InChIKey OKXOYLXOYZRYCB-UHFFFAOYSA-N
SMILES O(C1C(O)C(O)C(OC1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4OC5OC(O)C(O)C(O)C5O)C)C(=O)C3C=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)C7OC(C(O)C(O)C7O)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Hexandraside C (CHEBI:186435) is a flavonoids (CHEBI:72544)
Hexandraside C (CHEBI:186435) is a glycoside (CHEBI:24400)
IUPAC Name
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Manual Xref Database
2340521 ChemSpider
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Registry Number Type Source
137218-01-0 CAS Registry Number ChemIDplus