Resivit , CAS No.480-17-1

CAS: 480-17-1 Cat. No.: R927486 PubChem CID: 71629

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol

InChIKey

SBZWTSHAFILOTE-UHFFFAOYSA-N

INCHI

1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H

이성체 SMILES

C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O

대체 CAS

27015-21-0

PubChem CID

71629

NSC 번호

84278

MeSH 용어

3,3',4,4',5,7-flavanhexanol;3,3',4,4',5,7-hexahydroflavane;5,7,3,4-tetrahydroxyflavan-3',4'-diol;flavanhexanol;leucocyanidin;leucodyanidol;Resivit;Venen Tabs

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Flavonoids
      • Subclass Flavans
        • Level5 Flavan-3-ols
          • Level6 Catechins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Flavan-3-ols
• Direct Parent: Catechins
• Alternative Parents: Leucoanthocyanidins 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 4-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids 1-benzopyrans Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives 1,2-diols Secondary alcohols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Catechin - Leucoanthocyanidin-skeleton - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - 4-hydroxyflavonoid - 5-hydroxyflavonoid - Chromane - Benzopyran - 1-benzopyran - Catechol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
• External Descriptors: a leucoanthocyanidin

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: 306.270 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 306.074 Da
• Monoisotopic Mass: 306.074 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1