HAI-1 (PAMDB120203)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120203
Identification
Name: HAI-1
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • N-(3-hydroxybutanoyl)-L-homoserine lactone
  • AI-1 (Vibrio harveyi)
  • autoinducer 1 (Vibrio harveyi)
Chemical Formula: C8H13NO4
Average Molecular Weight: 187.195
Monoisotopic Molecular Weight: 187.08446
InChI Key: FIXDIFPJOFIIEC-RITPCOANSA-N
InChI:InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(O)CC(=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
  • N-acyl-amine
  • Fatty acyl
  • Tetrahydrofuran
  • Carboxamide group
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • an acyl-homoserine lactone (CPD-10781)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight187.195 g/molPubChem
XLogP3-AA-0.1 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count3 PubChem
Exact Mass187.084 g/molPubChem
Monoisotopic Mass187.084 g/molPubChem
Topological Polar Surface Area75.6 A^2PubChem
Heavy Atom Count13 PubChem
Formal Charge0 PubChem
Complexity216 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
HAI-1 + Water → L-homoserine lactone + (R)-3-hydroxybutanoate
S-Adenosylmethionine → 5'-Methylthioadenosine + HAI-1 + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM44123352
    LIGAND-CPDC11842