Pelargonin chloride - ≥90% , CAS No.17334-58-6

CAS: 17334-58-6 Cat. No.: P354701 Peso molecular: 630.98 Número EC: 241-360-0 PubChem CID: 167642

GRADE & PURITY ≥90%

Synonyms

EINECS 241-360-0 | 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride | NSC 87526 | DTXSID601341528 | 1-Benzopyrylium, 3,5-bis(.beta.-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride | 1-Benzopyrylium, 3,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

EINECS 241-360-0 | 3, 5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride | NSC 87526 | DTXSID601341528 | 1-Benzopyrylium, 3, 5-bis(.beta.-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride | 1-Benzopyrylium, 3,

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 504757605
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757605
• Sonrisas canónicas: C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-]
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
• InChIKey: DIRROHKULXIUCB-DHJOXOLYSA-N
• INCHI: 1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
• Isómeros SMILES: C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-]
• WGK Alemania: 3
• PubChem CID: 167642
• Peso molecular: 630.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Anthocyanins
            • Level7 Anthocyanidin-5-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides - Anthocyanins
• Direct Parent: Anthocyanidin-5-O-glycosides
• Alternative Parents: Anthocyanidin-3-O-glycosides Flavonoid-3-O-glycosides 4'-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins Phenolic glycosides Hexoses O-glycosyl compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Polyols Acetals Organic chloride salts Hydrocarbon derivatives Primary alcohols Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthocyanidin-3-o-glycoside - Anthocyanidin-5-o-glycoside - Flavonoid-3-o-glycoside - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Anthocyanidin - Phenolic glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Heteroaromatic compound - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organic zwitterion - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organic chloride salt - Organooxygen compound - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.
• External Descriptors: Not available

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

Propiedades químicas y físicas

• Punto de ebullición (°C): 108-110° C
• Peso molecular: 631.000 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 630.135 Da
• Monoisotopic Mass: 630.135 Da
• Topological Polar Surface Area: 240.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 859.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

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