Norbixin , CAS No.542-40-5

CAS: 542-40-5 Cat. No.: N1048394 Molecular Weight: 380.48 EC Number: 208-810-8 PubChem CID: 5281249

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C=CC=C(C)C=CC(=O)O
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid
• InChIKey: ZVKOASAVGLETCT-UOGKPENDSA-N
• INCHI: 1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+
• Isomeric SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C
• PubChem CID: 5281249
• Molecular Weight: 380.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic diterpenoids
• Alternative Parents: Long-chain fatty acids Methyl-branched fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic diterpenoid - Long-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
• External Descriptors: C40 isoprenoids (tetraterpenes)

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

Chemical and Physical Properties

• Molecular Weight: 380.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 380.199 Da
• Monoisotopic Mass: 380.199 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 740.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 9
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 9
• Covalently-Bonded Unit Count: 1