CHEBI:168060 - Vaccinoside

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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 Vaccinoside
ChEBI ID CHEBI:168060
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H28O13
Net Charge 0
Average Mass 536.486
Monoisotopic Mass 536.15299
InChI InChI=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
InChIKey WJPRKOJNQIZCGY-DOCWKGGNSA-N
SMILES O(C1OC=C(C2C1C(O)(C=C2)COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)=O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)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 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 Number Type Source
36138-58-6 CAS Registry Number ChemIDplus