| 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
| 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