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Pelargonidin 3-glucoside chloride - 98%, high purity , CAS No.18466-51-8
Basic Description
Synonyms
MFCD00017578 | Callistephin chloride, >=97.0% (HPLC) | SCHEMBL316939 | 1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride | HY-W040045 | PELARGONIDIN 3-.BETA.-GLUCOSIDE | PELARGONIDIN-3-GLUCOSIDE CHLORIDE | Pelargon
Specifications & Purity
≥98%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins Hexoses O-glycosyl compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols Acetals Oxacyclic compounds Polyols Hydrocarbon derivatives Organic chloride salts Organic zwitterions Primary alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Anthocyanidin-3-o-glycoside - Flavonoid-3-o-glycoside - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Anthocyanidin - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Organic zwitterion - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organic chloride salt - Alcohol - Organooxygen compound - Primary alcohol - 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
anthocyanin chlorides
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.
Names and Identifiers
Pubchem Sid
504762390
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762390
IUPAC Name
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
INCHI
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1
InChIKey
CAHGSEFWVUVGGL-UBNZBFALSA-N
Smiles
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]
Isomeric SMILES
C1=CC(=CC=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.[Cl-]
Molecular Weight
468.84
Reaxy-Rn
27771686
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27771686&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
468.800 g/mol
XLogP3
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
4
Exact Mass
468.082 Da
Monoisotopic Mass
468.082 Da
Topological Polar Surface Area
161.000 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
585.000
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
2
Citations of This Product
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1 Citations
E2306508