CHEBI:166641 - Cyanidin 3-rutinoside-5-glucoside

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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 Cyanidin 3-rutinoside-5-glucoside
ChEBI ID CHEBI:166641
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H41O20.Cl
Net Charge 0
Average Mass 793.120
Monoisotopic Mass 792.18797
InChI InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/m0./s1
InChIKey YBNGEAZRGBGUSJ-MWHWZGIKSA-N
SMILES [Cl-].O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
ChEBI Ontology
Outgoing Cyanidin 3-rutinoside-5-glucoside (CHEBI:166641) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride
Manual Xrefs Databases
10128146 ChemSpider
C04787 KEGG COMPOUND
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