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 |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 10379421