Magnolioside , CAS No.20186-29-2

CAS: 20186-29-2 Cat. No.: M1052170 PubChem CID: 3084335

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O

IUPAC Name

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

InChIKey

WBAVLTNIRYDCPM-YMILTQATSA-N

INCHI

1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

이성체 SMILES

COC1=C(C=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

대체 CAS

20186-29-2

PubChem CID

3084335

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 O-glycosyl compounds 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Oxanes Heteroaromatic compounds Lactones Secondary alcohols Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin o-glycoside - Coumarin-6-o-glycoside - Phenolic glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Monosaccharide - Oxane - Pyran - Heteroaromatic compound - Secondary alcohol - Lactone - Acetal - Organoheterocyclic compound - Ether - Oxacycle - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Organic oxide - 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: 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

화학 및 물리적 특성

• 분자량: 354.310 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 354.095 Da
• Monoisotopic Mass: 354.095 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• 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