Fabiatrin - ≥98% , CAS No.18309-73-4

CAS: 18309-73-4 Cat. No.: F1310065 PubChem CID: 10994544

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
• IUPAC Name: 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
• InChIKey: AHBJPGDMGKOLJC-OJHUANBKSA-N
• INCHI: 1S/C21H26O13/c1-29-11-4-8-2-3-14(23)32-10(8)5-12(11)33-21-19(28)17(26)16(25)13(34-21)7-31-20-18(27)15(24)9(22)6-30-20/h2-5,9,13,15-22,24-28H,6-7H2,1H3/t9-,13-,15+,16-,17+,18-,19-,20+,21-/m1/s1
• Isomeric SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
• Alternate CAS: 18309-73-4
• PubChem CID: 10994544

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Coumarin glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides Disaccharides O-glycosyl compounds 1-benzopyrans Anisoles Alkyl aryl ethers Pyranones and derivatives Oxanes Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Acetals Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin-7-o-glycoside - Coumarin o-glycoside - Phenolic glycoside - Disaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Oxane - Pyran - Heteroaromatic compound - Secondary alcohol - Lactone - Acetal - Ether - Organoheterocyclic compound - Oxacycle - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
• 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: 486.400 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 486.137 Da
• Monoisotopic Mass: 486.137 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 733.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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