2-Heptenoic acid, 6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-, (2E,6R)- , CAS No.1139837-37-8

CAS: 1139837-37-8 Cat. No.: H980719 PubChem CID: 86289656

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1C(CC(C(O1)OC(C)CCC=CC(=O)O)O)O
• IUPAC Name: (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
• InChIKey: GGHOMCWJOMBZEK-LHYQPRBASA-N
• INCHI: 1S/C13H22O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-11,13-15H,3,5,7H2,1-2H3,(H,16,17)/b6-4+/t8-,9+,10-,11-,13-/m1/s1
• Isomeric SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)O)O)O
• Alternate CAS: 1139837-37-8
• PubChem CID: 86289656

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar acids and derivatives
• Alternative Parents: Hexoses Medium-chain fatty acids Methyl-branched fatty acids Hydroxy fatty acids Heterocyclic fatty acids Unsaturated fatty acids Oxanes Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hexose monosaccharide - Medium-chain fatty acid - Branched fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Sugar acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Oxane - Monosaccharide - Secondary alcohol - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
• External Descriptors: alpha,beta-unsaturated monocarboxylic acid - (omega-1)-hydroxy fatty acid ascaroside

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: 274.310 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 274.142 Da
• Monoisotopic Mass: 274.142 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1