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cyanidin 3-O-rutinoside betaine

CHEBI:CHEBI_58546

Definition

An oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3.

Chemical Information

Molecular Formula
C27H30O15
Molecular Mass
594.51810
Charge
0
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
InChIKey
USNPULRDBDVJAO-FXCAAIILSA-N

Alternative Names

  • cyanidin 3-O-rutinoside
  • 3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate

Drug Classification

Important Medical Information

⚕️ This information is sourced from ChEBI (Chemical Entities of Biological Interest) database and is intended for educational purposes only.

  • Always consult with a healthcare professional before starting, stopping, or modifying any medication.
  • Side effects may vary and this list may not be comprehensive.
  • Drug interactions may occur with other medications.

Additional Identifiers

core#notation
CHEBI:58546

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Additional Attributes

chebi#is_conjugate_acid_of
http://purl.obolibrary.org/obo/CHEBI_28064
owl#someValuesFrom
t161527
owl#annotatedSource
t252294
oboInOwl#hasOBONamespace
chebi_ontology
oboInOwl#id
CHEBI:58546
core#notation
CHEBI:58546
oboInOwl#inSubset
http://purl.obolibrary.org/obo/chebi#3_STAR
chebi#is_conjugate_base_of
http://purl.obolibrary.org/obo/CHEBI_28064
22-rdf-syntax-ns#type
http://www.w3.org/2002/07/owl#Class