Daphnin - Moligand™,≥98% , CAS No.486-55-5

CAS: 486-55-5 Cat. No.: D1352639 분자식: C₁₅H₁₆O₉ 분자량: 340.28

등급 & 순도 Moligand™, ≥98%

Synonyms

8-Hydroxycoumarin 7-glucoside | Daphnetin 7-glucoside | Daphnoside

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

사양

동의어

8-Hydroxycoumarin 7-glucoside | Daphnetin 7-glucoside | Daphnoside

사양 및 순도

Moligand™,≥98%

보관 조건

Protected from light,Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

정식 스마일

C1=CC(=C(C2=C1C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O

IUPAC Name

8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

InChIKey

HOIXTKAYCMNVMY-PVOAASPHSA-N

INCHI

1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1

이성체 SMILES

C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

대체 CAS

486-55-5

MeSH 용어

8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside;daphnin

분자량

340.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides Hexoses Hydroxycoumarins O-glycosyl compounds 1-benzopyrans 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Oxanes Heteroaromatic compounds Secondary alcohols Lactones Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin o-glycoside - Coumarin-7-o-glycoside - Phenolic glycoside - Hydroxycoumarin - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 1-benzopyran - Benzopyran - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Monosaccharide - Benzenoid - Pyran - Oxane - Heteroaromatic compound - Secondary alcohol - Lactone - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: 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: beta-D-glucoside

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

화학 및 물리적 특성

• 분자량: 340.280 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 340.079 Da
• Monoisotopic Mass: 340.079 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 495.000
• 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