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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2009-11-30 15:50:10 UTC
Update Date2019-07-23 05:58:36 UTC
HMDB IDHMDB0013159
Secondary Accession Numbers
  • HMDB13159
Metabolite Identification
Common Name2,3-Diaminosalicylic acid
Description2,3-diaminosalicylic acid is classified as a member of the aminobenzoic acids. Aminobenzoic acids are benzoic acids containing an amine group attached to the benzene moiety. 2,3-diaminosalicylic acid is considered to be a slightly soluble (in water) and a moderately acidic compound. 2,3-diaminosalicylic acid can be found in blood and urine.
Structure
Data?1563861516
Synonyms
ValueSource
3-Hydroxy-9(Z)-octadecenoylcarnitineHMDB
Chemical FormulaC7H8N2O3
Average Molecular Weight168.15
Monoisotopic Molecular Weight168.053492132
IUPAC Name(4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
NC1=CC=C(O)C(C(O)=O)=C1N
InChI Identifier
InChI=1S/C7H8N2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,8-9H2,(H,11,12)
InChI KeyCGKSFNAGRBJNJO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.67 g/LALOGPS
logP0.73ALOGPS
logP1.66ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.66 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity148.84 m³·mol⁻¹ChemAxon
Polarizability53.75 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gi0-1900000000-82b7b23b34dfc505feb5JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00dj-4090000000-fd57214b8fbedd353f5dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0900000000-3a040dba48d90eb5979cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-17318e5f62e1f8e0d786JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fai-9500000000-7cf47d38769e42454c09JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-0900000000-8363a72d2fa6a3585e51JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-0900000000-45cd257f912bdebab0f9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-3900000000-90d531a7178019c2b48bJSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot Available
Normal
    details
    UrineDetected and Quantified0.04 umol/mmol creatinineAdult (>18 years old)BothNormal details
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease ReferencesNone
    Associated OMIM IDsNone
    DrugBank IDNot Available
    Phenol Explorer Compound IDNot Available
    FoodDB IDFDB029400
    KNApSAcK IDNot Available
    Chemspider IDNot Available
    KEGG Compound IDNot Available
    BioCyc IDNot Available
    BiGG IDNot Available
    Wikipedia LinkNot Available
    METLIN IDNot Available
    PubChem Compound53481699
    PDB IDNot Available
    ChEBI IDNot Available
    References
    Synthesis ReferenceNot Available
    Material Safety Data Sheet (MSDS)Not Available
    General ReferencesNot Available