L-Histidine trimethylbetaine

Common Name

L-Histidine trimethylbetaine Description

L-Histidine trimethylbetaine is found in mushrooms. L-Histidine trimethylbetaine is produced by fungi, e.g. Boletus edliis (porcini), Agaricus bisporus (button mushroom) L-Histidine trimethylbetaine belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29422 (L-Histidine trimethylbetaine)

Synonyms

Value Source HercynineHMDB Nalpha,nalpha,nalpha-trimethyl-L-histidineHMDB

Chemical Formlia

C9H15N3O2 Average Molecliar Weight

197.2343 Monoisotopic Molecliar Weight

197.116426739 IUPAC Name

3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate Traditional Name

3-(3H-imidazol-4-yl)-2-(trimethylammonio)propanoate CAS Registry Number

534-30-5 SMILES

C[N+](C)(C)C(CC1=CN=CN1)C([O-])=O

InChI Identifier

InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)

InChI Key

GPPYTCRVKHULJH-UHFFFAOYSA-N Chemical Taxonomy Classification

Not classified Ontology Status

Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point237 – 238 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility2.21 mg/mLALOGPS logP-1.8ALOGPS logP-4.5ChemAxon logS-2ALOGPS pKa (Strongest Acidic)2.03ChemAxon pKa (Strongest Basic)6.7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area68.81 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity74.88 m3·mol-1ChemAxon Polarizability20.18 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • 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 External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000520 KNApSAcK ID

    Not Available Chemspider ID

    2340795 KEGG Compound ID

    C05575 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29422 Metagene Link

    HMDB29422 METLIN ID

    Not Available PubChem Compound

    3083620 PDB ID

    Not Available ChEBI ID

    15781

    Product: Val-Cit-PAB-MMAE

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 10379421

    L-Histidine trimethylbetaine

    Common Name

    L-Histidine trimethylbetaine Description

    L-Histidine trimethylbetaine is found in mushrooms. L-Histidine trimethylbetaine is produced by fungi, e.g. Boletus edliis (porcini), Agaricus bisporus (button mushroom) L-Histidine trimethylbetaine belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29422 (L-Histidine trimethylbetaine)

    Synonyms

    Value Source HercynineHMDB Nalpha,nalpha,nalpha-trimethyl-L-histidineHMDB

    Chemical Formlia

    C9H15N3O2 Average Molecliar Weight

    197.2343 Monoisotopic Molecliar Weight

    197.116426739 IUPAC Name

    3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate Traditional Name

    3-(3H-imidazol-4-yl)-2-(trimethylammonio)propanoate CAS Registry Number

    534-30-5 SMILES

    C[N+](C)(C)C(CC1=CN=CN1)C([O-])=O

    InChI Identifier

    InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)

    InChI Key

    GPPYTCRVKHULJH-UHFFFAOYSA-N Chemical Taxonomy Classification

    Not classified Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point237 – 238 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility2.21 mg/mLALOGPS logP-1.8ALOGPS logP-4.5ChemAxon logS-2ALOGPS pKa (Strongest Acidic)2.03ChemAxon pKa (Strongest Basic)6.7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area68.81 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity74.88 m3·mol-1ChemAxon Polarizability20.18 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • 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 External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000520 KNApSAcK ID

    Not Available Chemspider ID

    2340795 KEGG Compound ID

    C05575 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29422 Metagene Link

    HMDB29422 METLIN ID

    Not Available PubChem Compound

    3083620 PDB ID

    Not Available ChEBI ID

    15781

    Product: Val-Cit-PAB-MMAE

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 10379421