CHEBI:192027 - Allivicin

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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 Allivicin
ChEBI ID CHEBI:192027
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H30O16
Net Charge 0
Average Mass 610.521
Monoisotopic Mass 610.15338
InChI InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2
InChIKey CRHCCDOCWGWLSH-UHFFFAOYSA-N
SMILES O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Allivicin (CHEBI:192027) is a flavonoids (CHEBI:72544)
Allivicin (CHEBI:192027) is a glycoside (CHEBI:24400)
IUPAC Name
5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Manual Xref Database
HMDB0037431 HMDB
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