Xanthinin - ≥97% , CAS No.153483-31-9

CAS: 153483-31-9 Cat. No.: X1325451 PubChem CID: 160533

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
• IUPAC Name: [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
• InChIKey: DPSCQKGSAHTWSP-UHFFFAOYSA-N
• INCHI: 1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3
• 異性体SMILES: CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
• 代替CAS番号: 17954-90-4,580-49-4
• PubChem CID: 160533
• NSC番号: 136705
• MeSH用語: xanthumin;xanthumin, (3aR-(3aalpha,6(R*),7beta,8aalpha))-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Xanthanolides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Xanthanolides
• Alternative Parents: Sesquiterpenoids Gamma butyrolactones Dicarboxylic acids and derivatives Tetrahydrofurans Enoate esters Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Xanthanolide-skeleton - Sesquiterpenoid - Xanthane sesquiterpenoid - Dicarboxylic acid or derivatives - Gamma butyrolactone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Lactone - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as xanthanolides. These are sesquiterpenoids with a structure based on the xanthanolide skeleton consistsing of a cycloheptane ring usually attached to a four-carbon chain (at carbon 1 ) and a methyl group (at carbon 10), and fused to a five-member lactone ring (sharing carbons 7 and 8). The lactone ring can be conjugated with a methyl or methylene group at position 11.
• 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: 306.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 306.147 Da
• Monoisotopic Mass: 306.147 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 545.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1