Malonyldaidzin - ≥97% , CAS No.124590-31-4

CAS: 124590-31-4 Cat. No.: M1348086 PubChem CID: 9913968

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• InChIKey: MTXMHWSVSZKYBT-ASDZUOGYSA-N
• INCHI: 1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
• Alternate CAS: 124590-31-4
• PubChem CID: 9913968
• MeSH Entry Terms: 6''-O-malonyldaidzin;malonyldaidzin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavonoid O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavonoid O-glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavonoid O-glycosides
• Alternative Parents: Isoflavones Phenolic glycosides Chromones O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1,3-dicarbonyl compounds Benzene and substituted derivatives Dicarboxylic acids and derivatives Oxanes Monosaccharides Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Acetals Polyols Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid o-glycoside - Isoflavonoid-7-o-glycoside - Isoflavone - Phenolic glycoside - O-glycosyl compound - Chromone - Glycosyl compound - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Monosaccharide - Dicarboxylic acid or derivatives - Pyran - 1,3-dicarbonyl compound - Benzenoid - Oxane - Heteroaromatic compound - Secondary alcohol - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
• External Descriptors: isoflavones

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: 502.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 502.111 Da
• Monoisotopic Mass: 502.111 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 850.000
• 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