Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2015-07-20 22:25:55 UTC
Primary IDFDB008762
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetylhistidine
DescriptionConstit. of the tissues of various fish and amphibian spp.
CAS Number2497-02-1
Structure
Thumb
Synonyms
SynonymSource
N-acetyl-l-histidinebiospider
N-Acetylhistidinedb_source
Predicted Properties
PropertyValueSource
Water Solubility6.09 g/LALOGPS
logP-0.34ALOGPS
logP-2.5ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)6.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.94 m³·mol⁻¹ChemAxon
Polarizability18.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H11N3O3
IUPAC name2-acetamido-3-(1H-imidazol-4-yl)propanoic acid
InChI IdentifierInChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChI KeyInChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N
Isomeric SMILESCC(=O)NC(CC1=CNC=N1)C(O)=O
Average Molecular Weight197
Monoisotopic Molecular Weight197
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.73%; H 5.62%; N 21.31%; O 24.34%DFC
Melting PointMp 187° (hydrate)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D +46.8 (c, 1 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9400000000-deab92771f6c2af07be9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ffx-9510000000-703a55eecf543d8d4b53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-0900000000-d82c8489d1fd68f28e1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-114i-1900000000-b2e06f8d1c1fd2a9ccacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9500000000-7e864f4ca87bfa387f95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-9d4e5d14670c583bf59dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-4900000000-2832f944f537e9eba4faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-3fae97f43f4e5e1ae182View in MoNA
ChemSpider ID240418
ChEMBL IDCHEMBL1387086
KEGG Compound IDC02997
Pubchem Compound ID273260
Pubchem Substance IDNot Available
ChEBI ID16437
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32055
CRC / DFC (Dictionary of Food Compounds) IDHBB51-Y:DVY43-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference