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CHEBI:168060 - Vaccinoside

ChEBI IDCHEBI:168060
ChEBI NameVaccinoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O13
Net Charge0
Average Mass536.486
Monoisotopic Mass536.15299
SMILESO=C(/C=C/c1ccc(O)cc1)OCC1(O)C=CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21
InChIInChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+/t14?,16-,18?,19-,20+,21-,23?,24+,25?/m1/s1
InChIKeyWJPRKOJNQIZCGY-DOCWKGGNSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Vaccinoside (CHEBI:168060) is a glycoside (CHEBI:24400)
Vaccinoside (CHEBI:168060) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Registry NumbersSources
CAS:36138-58-6ChemIDplus