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Human Metabolome Database Version 3.5

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Showing metabocard for 12-Hydroxy-12-octadecanoylcarnitine (HMDB13154)

Record Information
Version 3.5
Creation Date 2009-11-30 08:50:05 -0700
Update Date 2013-02-08 17:29:51 -0700
HMDB ID HMDB13154
Secondary Accession Numbers None
Metabolite Identification
Common Name 12-Hydroxy-12-octadecanoylcarnitine
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C25H49NO5
    Average Molecular Weight 443.6603
    Monoisotopic Molecular Weight 443.361073683
    IUPAC Name 3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
    Traditional IUPAC Name 3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylaminio)butanoate
    CAS Registry Number Not Available
    SMILES CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
    InChI Identifier InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3
    InChI Key QAIWREXEZLJMTC-UHFFFAOYSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Lipids
    Class Fatty Acid Esters
    Sub Class Acyl Carnitines
    Other Descriptors
    • Aliphatic Acyclic Compounds
    • Organic Compounds
    Substituents
    • Carboxylic Acid Ester
    • Carboxylic Acid Salt
    • Carnitine
    • Choline
    • Dicarboxylic Acid Derivative
    • Quaternary Ammonium Salt
    • Secondary Alcohol
    Direct Parent Acyl Carnitines
    Ontology
    Status Expected and Not Quantified
    Origin
    • Endogenous
    • Food
    Biofunction
    • Cell signaling
    • Fuel and energy storage
    • Fuel or energy source
    • Membrane integrity/stability
    Application
    • Nutrients
    • Stabilizers
    • Surfactants and Emulsifiers
    Cellular locations
    • Extracellular
    • Membrane
    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 5.600E-05 g/L ALOGPS
    LogP 1.49 ALOGPS
    LogP 1.54 ChemAxon
    LogS -6.95 ALOGPS
    pKa (strongest acidic) 4.22 ChemAxon
    pKa (strongest basic) -1.3 ChemAxon
    Hydrogen Acceptor Count 4 ChemAxon
    Hydrogen Donor Count 1 ChemAxon
    Polar Surface Area 86.66 A2 ChemAxon
    Rotatable Bond Count 22 ChemAxon
    Refractivity 147.95 ChemAxon
    Polarizability 55.19 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge 0 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations
    • Extracellular
    • Membrane
    Biofluid Locations Not Available
    Tissue Location Not Available
    Pathways Not Available
    Normal Concentrations
    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 HMDB13154 Link_out
    Metagene Link HMDB13154 Link_out
    METLIN ID Not Available
    PubChem Compound 53481632 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