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Human Metabolome Database Version 3.5

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Showing metabocard for OPC6-CoA (HMDB11114)

Record Information
Version 3.5
Creation Date 2008-10-16 16:30:46 -0600
Update Date 2013-02-08 17:25:42 -0700
HMDB ID HMDB11114
Secondary Accession Numbers None
Metabolite Identification
Common Name OPC6-CoA
Description OPC6-CoA participates in alpha-Linolenic acid metabolism. OPC6-CoA is produced from 3-Oxo-OPC8-CoA. However, OPC6-CoA reacts with acyl-CoA oxidase [EC: 1.3.3.6] to produce trans-2-Enoyl-OPC6-CoA.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C37H60N7O18P3S
    Average Molecular Weight 1015.895
    Monoisotopic Molecular Weight 1015.292838377
    IUPAC Name {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
    Traditional IUPAC Name [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-
    CAS Registry Number Not Available
    SMILES CC\C=C/C[C@@H]1C(=O)CCC1CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N
    InChI Identifier InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-/t23?,24-,26+,30?,31-,32-,36+/m0/s1
    InChI Key VWFUYQVGVAEVNH-ZAPFENOOSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Lipids
    Class Fatty Acid Esters
    Sub Class Acyl CoAs
    Other Descriptors
    • Aromatic Heteropolycyclic Compounds
    Substituents
    • 1 Phosphoribosyl Imidazole
    • Aminopyrimidine
    • Carboxamide Group
    • Carboxylic Thioester
    • Coenzyme A
    • Glycosyl Compound
    • Imidazole
    • Imidazopyrimidine
    • Ketone
    • Monosaccharide Phosphate
    • N Glycosyl Compound
    • Organic Hypophosphite
    • Organic Phosphite
    • Organic Pyrophosphate
    • Oxolane
    • Pentose Monosaccharide
    • Phosphoric Acid Ester
    • Purine
    • Purine Ribonucleoside 3',5' Bisphosphate
    • Pyrimidine
    • Saccharide
    • Secondary Alcohol
    • Secondary Carboxylic Acid Amide
    • Thiocarboxylic Acid Ester
    Direct Parent Acyl CoAs
    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 2.24 g/L ALOGPS
    LogP 1.51 ALOGPS
    LogP -2.6 ChemAxon
    LogS -2.66 ALOGPS
    pKa (strongest acidic) 0.83 ChemAxon
    pKa (strongest basic) 4.95 ChemAxon
    Hydrogen Acceptor Count 18 ChemAxon
    Hydrogen Donor Count 9 ChemAxon
    Polar Surface Area 380.7 A2 ChemAxon
    Rotatable Bond Count 29 ChemAxon
    Refractivity 236.52 ChemAxon
    Polarizability 97.32 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge -4 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 FDB027896
    KNApSAcK ID Not Available
    Chemspider ID 24766543 Link_out
    KEGG Compound ID C16331 Link_out
    BioCyc ID Not Available
    BiGG ID Not Available
    Wikipedia Link Not Available
    NuGOwiki Link HMDB11114 Link_out
    Metagene Link HMDB11114 Link_out
    METLIN ID Not Available
    PubChem Compound 53480660 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
    Enzymes
    Name: Peroxisomal acyl-coenzyme A oxidase 1
    Reactions:
    • acyl-CoA + O2 = trans-2,3-dehydroacyl-CoA + H2O2 [RN:R00388]
    Gene Name: ACOX1
    Uniprot ID: Q15067 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA