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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

HCID 20055085
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Basic information

CAS
38820-68-7
Standard SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
SXYMMDGPXYVCER-WPXIHIPDSA-O
Molecular formula
C27H31O16+
Average molar mass
611.5 g/mol
Monoisotopic mass
611.1612099

Overview

See also: cyanidin 3-O-sophoroside (annotation moved to).

Names & identifiers

Preferred name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
English name
Cyanidin 3-sophoroside chloride
Molecular formula
C27H31ClO16
Molecular weight
646.97844

Names & synonyms

DTXSID50134146838820-68-7Cyanidine 3-sophorosideCYANIDIN-3-O-SOPHOROSIDE CHLORIDE(SH)2-(3,4-Dihydroxyphenyl)-3-[(2-O-beta-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium chloride

Database identifiers

CAS
38820-68-7
PubChem CID
20055085
DTXSID
DTXSID501341468
Nikkaji
J400.936C

Properties

Computed structural properties

Topological polar surface area
260 Ų
Hydrogen bond donors
11
Hydrogen bond acceptors
15
Rotatable bonds
7
Heavy atoms
43
Formal charge
1
Complexity
899

Chemistry & industry

Applications

UsesCyanidin-3-O-sophoroside chloride (Cy 3-soph chloride) is an anthocyanidin glycoside.

Additional notes

DefinitionChEBI: Cyanidin 3-O-sophoroside is an anthocyanidin glycoside.

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