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Human Metabolome Database Version 3.5

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Showing metabocard for 2,3-Diaminosalicylic acid (HMDB13159)

Record Information
Version 3.5
Creation Date 2009-11-30 08:50:10 -0700
Update Date 2013-02-08 17:29:52 -0700
HMDB ID HMDB13159
Secondary Accession Numbers None
Metabolite Identification
Common Name 2,3-Diaminosalicylic acid
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C7H8N2O3
    Average Molecular Weight 168.15
    Monoisotopic Molecular Weight 168.053492132
    IUPAC Name 2,3-diamino-6-hydroxybenzoic acid
    Traditional IUPAC Name 2,3-diamino-6-hydroxybenzoic acid
    CAS Registry Number Not 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 Key CGKSFNAGRBJNJO-UHFFFAOYSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Aromatic Homomonocyclic Compounds
    Class Benzoic Acid and Derivatives
    Sub Class Hydroxybenzoic Acid Derivatives
    Other Descriptors
    • Aminobenzoic Acid Derivatives
    • Benzoic Acid and Derivatives
    • Organic Compounds
    • Salicylic Acid and Derivatives
    Substituents
    • Aminophenol Derivative
    • Aniline
    • Benzoyl
    • Carboxylic Acid
    • Phenol
    • Phenol Derivative
    • Polyamine
    Direct Parent Hydroxybenzoic Acid Derivatives
    Ontology
    Status Detected and Quantified
    Origin
    • Endogenous
    Biofunction Not Available
    Application Not Available
    Cellular locations Not Available
    Physical Properties
    State Solid
    Experimental Properties
    Property Value Reference
    Melting Point Not Available Not Available
    Boiling Point Not Available Not Available
    Water Solubility Not Available Not Available
    LogP Not Available Not Available
    Predicted Properties
    Property Value Source
    Water Solubility 4.67 g/L ALOGPS
    LogP 0.09 ALOGPS
    LogP -0.3 ChemAxon
    LogS -1.56 ALOGPS
    pKa (strongest acidic) 2.84 ChemAxon
    pKa (strongest basic) 5.72 ChemAxon
    Hydrogen Acceptor Count 5 ChemAxon
    Hydrogen Donor Count 4 ChemAxon
    Polar Surface Area 109.57 A2 ChemAxon
    Rotatable Bond Count 1 ChemAxon
    Refractivity 44.7 ChemAxon
    Polarizability 15.52 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge -1 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations Not Available
    Biofluid Locations
    • Blood
    • Urine
    Tissue Location Not Available
    Pathways Not Available
    Normal Concentrations
    Biofluid Status Value Age Sex Condition Comments
    Blood Expected and not Quantified
    		Not Applicable Not Available Not Available Normal Inferred from detection in urine
    Urine Detected and Quantified
    Article_icon
    		0.04 umol/mmol creatinine Adult (>18 years old) Both Normal Not Available
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease References None
    Associated OMIM IDs None
    DrugBank ID Not Available
    Phenol Explorer Compound ID Not Available
    Phenol Explorer Metabolite ID Not Available
    FoodDB ID FDB021866
    KNApSAcK ID Not Available
    Chemspider ID Not Available
    KEGG Compound ID Not Available
    BioCyc ID Not Available
    BiGG ID Not Available
    Wikipedia Link Not Available
    NuGOwiki Link HMDB13159 Link_out
    Metagene Link HMDB13159 Link_out
    METLIN ID Not Available
    PubChem Compound 53481637 Link_out
    PDB ID Not Available
    ChEBI ID Not Available
    References
    Synthesis Reference Not Available
    Material Safety Data Sheet (MSDS) Not Available
    General References Not Available