Showing metabocard for Histidinyl-Valine (BMDB0062242)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:22:08 UTC
Update Date2020-03-13 17:34:56 UTC
MCDB ID BMDB0062242
Secondary Accession Numbers
  • BMDB62242
Metabolite Identification
Common NameHistidinyl-Valine
DescriptionHistidinyl-valine, also known as H-V dipeptide or his-val, 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. Histidinyl-valine is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
H-V DipeptideHMDB
His-valHMDB
Histidine valine dipeptideHMDB
Histidine-valine dipeptideHMDB
HistidinylvalineHMDB
HV DipeptideHMDB
L-Histidinyl-L-valineHMDB
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-methylbutanoateGenerator
Chemical FormulaC11H18N4O3
Average Molecular Weight254.2856
Monoisotopic Molecular Weight254.137890462
IUPAC Name2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-methylbutanoic acid
Traditional Name2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(N=C(O)C(N)CC1=CN=CN1)C(O)=O
InChI Identifier
InChI=1S/C11H18N4O3/c1-6(2)9(11(17)18)15-10(16)8(12)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChI KeyVLDVBZICYBVQHB-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Histidine or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Aralkylamine
  • Fatty amide
  • Fatty acyl
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid
  • Azacycle
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.2ALOGPS
logP-3.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.87 m³·mol⁻¹ChemAxon
Polarizability26.18 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-5910000000-1efba549b53296022b572017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9771000000-fe14a64172813d2f820b2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1590000000-64f3038dea5c589658822017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vo-9620000000-eeaa90ec8f42c25d0d112017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qc-9100000000-922c9dd9acfc6d96ddb82017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-ccd670720fefb4f4a5fd2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0lki-3960000000-35b79b7a4e40042a1a232017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bm-9800000000-cc4be2687d64034660402017-09-01View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0028898
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18218216
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]