Daidzein-7-o-glucuronide , CAS No.38482-80-3

CAS: 38482-80-3 Cat. No.: D1312247 PubChem CID: 11316354

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• InChIKey: MMIBOZXVZLENRZ-ZFORQUDYSA-N
• INCHI: 1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/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)C(=O)O)O)O)O)O
• Alternate CAS: 38482-80-3
• PubChem CID: 11316354

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 O-glucuronides O-glycosyl compounds Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Beta hydroxy acids and derivatives Oxanes Benzene and substituted derivatives Monosaccharides Heteroaromatic compounds Secondary alcohols Polyols Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid o-glycoside - Isoflavonoid-7-o-glycoside - Isoflavone - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Beta-hydroxy acid - Pyranone - Phenol - Pyran - Hydroxy acid - Monocyclic benzene moiety - Oxane - Monosaccharide - Benzenoid - Heteroaromatic compound - Secondary alcohol - Acetal - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Organoheterocyclic compound - Organooxygen compound - Carbonyl group - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 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

Chemical and Physical Properties

• Molecular Weight: 430.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 430.09 Da
• Monoisotopic Mass: 430.09 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 715.000
• 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