Complanatoside B - ≥98% , CAS No.142473-99-2

CAS: 142473-99-2 Cat. No.: C974303 PubChem CID: 10440090

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChIKey: YCXFPUHHUJNTNY-CUCHOISXSA-N
• INCHI: 1S/C33H40O20/c1-46-14-6-15(37)19-16(7-14)49-26(12-2-4-13(5-3-12)48-30-25(43)23(41)20(38)17(8-34)50-30)27(22(19)40)52-31-28(24(42)21(39)18(9-35)51-31)53-32-29(44)33(45,10-36)11-47-32/h2-7,17-18,20-21,23-25,28-32,34-39,41-45H,8-11H2,1H3/t17-,18-,20-,21-,23+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1
• 異性体SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• PubChem CID: 10440090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-3-O-glycosides
• Alternative Parents: 7-O-methylated flavonoids 5-hydroxyflavonoids Flavones Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides O-glycosyl compounds Disaccharides Chromones Phenoxy compounds Anisoles 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Oxolanes Vinylogous acids Tertiary alcohols Heteroaromatic compounds Secondary alcohols Acetals Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-3-o-glycoside - 7-methoxyflavonoid-skeleton - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Chromone - Disaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - Pyranone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyran - Oxane - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Tertiary alcohol - Oxolane - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Ether - Acetal - Polyol - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary alcohol - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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

化学的性質と物理的性質

• 分子量: 756.700 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 11
• Exact Mass: 756.211 Da
• Monoisotopic Mass: 756.211 Da
• Topological Polar Surface Area: 313.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 142473-99-2. InChIKey YCXFPUHHUJNTNY-CUCHOISXSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.