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Human Metabolome Database Version 3.5

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Showing metabocard for 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid (HMDB13639)

Record Information
Version 3.5
Creation Date 2010-07-23 06:20:09 -0600
Update Date 2013-02-08 17:30:43 -0700
HMDB ID HMDB13639
Secondary Accession Numbers None
Metabolite Identification
Common Name 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Description 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid is a intermediate of the glycine cleavage system. It can be found covalently attached to the H-protein of the glycine cleavage system.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C9H19NO2S2
    Average Molecular Weight 237.383
    Monoisotopic Molecular Weight 237.085720237
    IUPAC Name 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
    Traditional IUPAC Name 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
    CAS Registry Number Not Available
    SMILES NCSCCC(S)CCCCC(O)=O
    InChI Identifier InChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)
    InChI Key YNZQCBXDUUGFIX-UHFFFAOYSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Lipids
    Class Fatty Acids and Conjugates
    Sub Class Thia Fatty Acids
    Other Descriptors
    • Aliphatic Acyclic Compounds
    • Organic Compounds
    • Straight Chain Fatty Acids
    Substituents
    • Alkylthiol
    • Carboxylic Acid
    • Hemithioaminal
    • Thiol (Sulfanyl Compound)
    Direct Parent Thia Fatty Acids
    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
    • Mitochondria
    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 0.12 g/L ALOGPS
    LogP -0.43 ALOGPS
    LogP -0.83 ChemAxon
    LogS -3.31 ALOGPS
    pKa (strongest acidic) 4.35 ChemAxon
    pKa (strongest basic) 8.32 ChemAxon
    Hydrogen Acceptor Count 3 ChemAxon
    Hydrogen Donor Count 3 ChemAxon
    Polar Surface Area 63.32 A2 ChemAxon
    Rotatable Bond Count 9 ChemAxon
    Refractivity 63.68 ChemAxon
    Polarizability 26.96 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge 0 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations
    • Extracellular
    • Membrane
    • Mitochondria
    Biofluid Locations Not Available
    Tissue Location Not Available
    Pathways
    Name SMPDB Link KEGG Link
    Ammonia Recycling SMP00009 map00910 Link_out
    Glycine and Serine Metabolism SMP00004 map00260 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 FDB029611
    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 HMDB13639 Link_out
    Metagene Link HMDB13639 Link_out
    METLIN ID Not Available
    PubChem Compound 53481912 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