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Showing Compound Histidinyl-Tryptophan (FDB098207)

Record Information
Version1.0
Creation date2020-04-03 16:45:12 UTC
Update date2020-04-03 16:45:14 UTC
Primary IDFDB098207
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHistidinyl-Tryptophan
Description2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP-1.1ALOGPS
logP-3ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area140.38 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity91.58 m³·mol⁻¹ChemAxon
Polarizability34.27 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H19N5O3
IUPAC name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid
InChI IdentifierInChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)
InChI KeyFBTYOQIYBULKEH-UHFFFAOYSA-N
Isomeric SMILESNC(CC1=CN=CN1)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O
Average Molecular Weight341.3645
Monoisotopic Molecular Weight341.148789499
Classification
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHistidinyl-Tryptophan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-7920000000-c2716ecbb635ef224889Spectrum
Predicted GC-MSHistidinyl-Tryptophan, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-4934000000-abd89e6e2301659ff7dcSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0729000000-a35e3748b32b268cb5082017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fu-4911000000-24ba3d79f54d80f748cb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9800000000-0e56b36040a7d15952d02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0139000000-f60db829b0b7ce9b254a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w93-2693000000-0b17ec90536e1af6afb72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kui-4910000000-4646621ef8e33a6d51362017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0119000000-5ec26a3ed83719c410c52021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fu-3942000000-171576ad934ee1ec35b62021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ec-9600000000-ed3c65c1de5e96b5d8752021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0139000000-09a33683d64925989a912021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0wnc-3981000000-a9c73d8dcd83dd52ef4b2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4910000000-4723e4a76fcd5a6489382021-10-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
Processing...
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