VAI-2 (PAMDB120095)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120095
Identification
Name: VAI-2
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • N-(octanoyl)homoserine lactone
  • N-(octanoyl)-L-homoserine lactoneAI-1-2 (Vibrio fischeri)
Chemical Formula: C12H21NO3
Average Molecular Weight: 227.303
Monoisotopic Molecular Weight: 227.15215
InChI Key: JKEJEOJPJVRHMQ-JTQLQIEISA-N
InChI:InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCCCC(=O)NC1(CCOC(=O)1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent N-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Acyl-homoserine lactone
  • Fatty amide
  • Gamma butyrolactone
  • Fatty acyl
  • N-acyl-amine
  • Oxolane
  • Carboxamide group
  • Carboxylic acid ester
  • Lactone
  • Secondary carboxylic acid amide
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • an acyl-homoserine lactone (CPD-10785)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight227.304 g/molPubChem
XLogP3-AA2.6 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count7 PubChem
Exact Mass227.152 g/molPubChem
Monoisotopic Mass227.152 g/molPubChem
Topological Polar Surface Area55.4 A^2PubChem
Heavy Atom Count16 PubChem
Formal Charge0 PubChem
Complexity240 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Semi-standard non-polar1958.9 PubChem
NIST Number1051438 PubChem
Collision Energy0 PubChem
Precursor m/z226.1449 PubChem
Total Peaks14 PubChem
m/z Top Peak196.1 PubChem
m/z 2nd Highest168.2 PubChem
m/z 3rd Highest182.2 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
S-Adenosylmethionine → 5'-Methylthioadenosine + VAI-2 + Hydrogen ion
VAI-2 + Water → L-homoserine lactone + octanoate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEMSPIDER2715466
    PUBCHEM3474204