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· · COA & SDS available for every product · Same-day shipping on in-stock items Kuromanin , CAS No.47705-70-4
Synonyms
KUROMANIN|Chrysanthemin cation|Cyanidin 3-O-glucoside|cyanidin-3-O-glucoside|Cyanidin 3-glucoside|Cyanidin 3-O-beta-D-glucoside|Cyanidin 3-beta-glucoside cation|Chrysanthemin|(2S,3R,4S,5S,6R)-2-(2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol|1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-|Kuromamine|CYANIDIN 3-GLUCOSIDE CATION|CYANIDIN 3-GLUCOSIDE CATION [WHO-DD]|2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside|1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-
Specifications Synonyms
KUROMANIN | Chrysanthemin cation | Cyanidin 3-O-glucoside | cyanidin-3-O-glucoside | Cyanidin 3-glucoside | Cyanidin 3-O-beta-D-glucoside | Cyanidin 3-beta-glucoside cation | Chrysanthemin | (2S,3R,4S,5S,6R)-2-(2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol | 1-Benzopyrylium, 2-(3,4-dihydroxy Show more
Names and Identifiers Canonical Smiles
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
IUPAC Name
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
InChIKey
RKWHWFONKJEUEF-GQUPQBGVSA-O
INCHI
1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
Isomeric SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1695615&ln=
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Phenylpropanoids and polyketides Class Flavonoids Subclass Flavonoid glycosides Intermediate Tree Nodes Flavonoid O-glycosides - Anthocyanins Direct Parent Anthocyanidin-3-O-glycosides Alternative Parents Flavonoid-3-O-glycosides 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins Hexoses O-glycosyl compounds 1-benzopyrans Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Oxanes Heteroaromatic compounds Secondary alcohols Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organic cations Molecular Framework Aromatic heteropolycyclic compounds Substituents Anthocyanidin-3-o-glycoside - Flavonoid-3-o-glycoside - Hydroxyflavonoid - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - 5-hydroxyflavonoid - Anthocyanidin - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Benzopyran - 1-benzopyran - Catechol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Oxane - Monosaccharide - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Polyol - Acetal - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. External Descriptors Anthocyanidins - Anthocyanidins and anthocyanins Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 449.400 g/mol XLogP3 Hydrogen Bond Donor Count 8 Hydrogen Bond Acceptor Count 10 Rotatable Bond Count 4 Exact Mass 449.108 Da Monoisotopic Mass 449.108 Da Topological Polar Surface Area 181.000 Ų Heavy Atom Count 32 Formal Charge 1 Complexity 623.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 5 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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