Pelargonidin 3-glucoside chloride - ≥98% , CAS No.18466-51-8

CAS: 18466-51-8 Cat. No.: C464028 Molecular Weight: 468.84 EC Number: 805-337-4

GRADE & PURITY ≥98%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762390
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762390
• Canonical Smiles: C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]
• 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
• InChIKey: CAHGSEFWVUVGGL-UBNZBFALSA-N
• 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
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Anthocyanins
            • Level7 Anthocyanidin-3-O-glycosides

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 468.800 g/mol
• 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

XLogP3

References

1. Ren Liu, Ruibang Xie, Xuhao Zhu, Chongxing Huang.  (2024)  Preparation and application of chlorine dioxide gas slow-release fresh-keeping card based on polylactic acid.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38368990] [10.1016/j.ijbiomac.2024.130273]

2. Yi He, Xingyu Li, Kaineng Huang, Xuchao Jia, Yuanji Gao.  (2025)  Bubbling extraction for direct mass spectrometric analysis of food matrix samples.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.114280]