Gibberellin A19 , CAS No.6980-44-5

CAS: 6980-44-5 Cat. No.: G1257112 Molecular Weight: 362.42 PubChem CID: 5460209

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CCCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
• IUPAC Name: (1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
• InChIKey: VNCQCPQAMDQEBY-YTJHIPEWSA-N
• INCHI: 1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
• Isomeric SMILES: C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
• PubChem CID: 5460209
• Molecular Weight: 362.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids
        • Level5 Gibberellins
          • Level6 C20-gibberellins
            • Level7 C20-gibberellin 6-carboxylic acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Gibberellins - C20-gibberellins
• Direct Parent: C20-gibberellin 6-carboxylic acids
• Alternative Parents: Dicarboxylic acids and derivatives Tertiary alcohols Cyclic alcohols and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Gibberellane-6-carboxylic acid - Dicarboxylic acid or derivatives - Tertiary alcohol - Cyclic alcohol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.
• External Descriptors: Gibberellins

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: 362.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 362.173 Da
• Monoisotopic Mass: 362.173 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 730.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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