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CHEBI:232410 - rutin hydrate

ChEBI IDCHEBI:232410
ChEBI Namerutin hydrate
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FormulaC27H30O16.H2O
Net Charge0
Average Mass628.536
Monoisotopic Mass628.16395
SMILESO.[H][C@@]1(OC[C@@]2([H])O[C@@]([H])(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
InChIInChI=1S/C27H30O16.H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;/m0./s1
InChIKeyPGHSKTKIQIBATG-ZAAWVBGYSA-N
Roles Classification
Chemical Role:
antioxidant  A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
ChEBI Ontology
Outgoing Relation(s)
rutin hydrate (CHEBI:232410) has part rutin (CHEBI:28527)
rutin hydrate (CHEBI:232410) has role antioxidant (CHEBI:22586)
rutin hydrate (CHEBI:232410) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;trihydrate
Manual XrefsDatabases
D00190KEGG DRUG
Registry NumbersSources
CAS:250249-75-3SUBMITTER