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Human Metabolome Database Version 3.5

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Showing metabocard for 2-Hexaprenyl-6-methoxyphenol (HMDB06817)

Record Information
Version 3.5
Creation Date 2008-08-12 08:26:42 -0600
Update Date 2013-02-08 17:15:21 -0700
HMDB ID HMDB06817
Secondary Accession Numbers None
Metabolite Identification
Common Name 2-Hexaprenyl-6-methoxyphenol
Description 2-Hexaprenyl-6-methoxyphenol is involved in the ubiquinone biosynthesis pathway. 2-Hexaprenyl-6-methoxyphenol is created from 3-Hexaprenyl-4-hydroxy-5-methoxybenzoate. 2-Hexaprenyl-6-methoxyphenol is then converted into 2-Hexaprenyl-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis monooxygenase Coq6 [EC:1.14.13.-].
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C37H56O2
    Average Molecular Weight 532.8393
    Monoisotopic Molecular Weight 532.428031036
    IUPAC Name 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol
    Traditional IUPAC Name 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol
    CAS Registry Number Not Available
    SMILES COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O
    InChI Identifier InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+
    InChI Key WVPRAWNIVDFQBO-DUBIXASGSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Lipids
    Class Prenol Lipids
    Sub Class Polyprenylphenols
    Other Descriptors
    • Aromatic Homomonocyclic Compounds
    • a small molecule(Cyc)
    Substituents
    • Alkyl Aryl Ether
    • Anisole
    • Farnesane Skeleton
    • Isoprene
    • Methoxyphenol
    • Phenol
    • Phenol Derivative
    • Sesterterpene
    Direct Parent Polyprenylphenols
    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 3.280E-04 g/L ALOGPS
    LogP 9.13 ALOGPS
    LogP 11.54 ChemAxon
    LogS -6.21 ALOGPS
    pKa (strongest acidic) 9.79 ChemAxon
    pKa (strongest basic) -4.9 ChemAxon
    Hydrogen Acceptor Count 2 ChemAxon
    Hydrogen Donor Count 1 ChemAxon
    Polar Surface Area 29.46 A2 ChemAxon
    Rotatable Bond Count 18 ChemAxon
    Refractivity 177.76 ChemAxon
    Polarizability 68.47 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
    Name SMPDB Link KEGG Link
    Ubiquinone Biosynthesis SMP00065 map00130 Link_out
    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 FDB024097
    KNApSAcK ID Not Available
    Chemspider ID 4444374 Link_out
    KEGG Compound ID C05802 Link_out
    BioCyc ID Not Available
    BiGG ID Not Available
    Wikipedia Link Not Available
    NuGOwiki Link HMDB06817 Link_out
    Metagene Link HMDB06817 Link_out
    METLIN ID Not Available
    PubChem Compound 5280825 Link_out
    PDB ID Not Available
    ChEBI ID 1109 Link_out
    References
    Synthesis Reference Not Available
    Material Safety Data Sheet (MSDS) Not Available
    General References Not Available
    Enzymes
    Name: Ubiquinone biosynthesis monooxygenase COQ6
    Reactions:
      Gene Name: COQ6
      Uniprot ID: Q9Y2Z9 Link_out
      Protein Sequence: FASTA
      Gene Sequence: FASTA