Record Information
Version1.0
Creation date2010-04-08 22:10:15 UTC
Update date2019-11-26 03:07:10 UTC
Primary IDFDB012595
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetylhistamine
DescriptionN-Acetylhistamine belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. N-Acetylhistamine is a very strong basic compound (based on its pKa). N-Acetylhistamine has been detected, but not quantified in, green vegetables and spinachs. This could make N-acetylhistamine a potential biomarker for the consumption of these foods.
CAS Number673-49-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.22 g/LALOGPS
logP-0.13ALOGPS
logP-1.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)6.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.27 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.19 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H22N6O2
IUPAC namebis(N-[2-(1H-imidazol-5-yl)ethyl]ethanimidic acid)
InChI IdentifierInChI=1S/2C7H11N3O/c2*1-6(11)9-3-2-7-4-8-5-10-7/h2*4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
InChI KeyYGZLECLYVAYZKA-UHFFFAOYSA-N
Isomeric SMILESCC(=O)NCCC1=CN=CN1.CC(=O)NCCC1=CNC=N1
Average Molecular Weight306.3635
Monoisotopic Molecular Weight306.180423978
Classification
Description Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentN-acetyl-2-arylethylamines
Alternative Parents
Substituents
  • N-acetyl-2-arylethylamine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-6ae58c4f45419d00949e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-6ae58c4f45419d00949e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0009000000-6ae58c4f45419d00949e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-e5cf9e2253b5b0b4d8a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-e5cf9e2253b5b0b4d8a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0009000000-e5cf9e2253b5b0b4d8a42016-08-03View Spectrum
NMRNot Available
ChemSpider ID62805
ChEMBL IDCHEMBL1230893
KEGG Compound IDC05135
Pubchem Compound ID69602
Pubchem Substance IDNot Available
ChEBI ID28483
Phenol-Explorer IDNot Available
DrugBank IDDB04622
HMDB IDHMDB13253
CRC / DFC (Dictionary of Food Compounds) IDHJF38-X:HJF37-W
EAFUS IDNot Available
Dr. Duke IDN-ACETYLHISTAMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDAHN
Food Biomarker OntologyNot Available
VMH 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
SpinachExpected but not quantifiedNot AvailableDUKE
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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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).