Showing metabocard for Serylhydroxyproline (BMDB0064056)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:38:12 UTC
Update Date2020-04-22 15:56:49 UTC
BMDB IDBMDB0064056
Secondary Accession Numbers
  • BMDB64056
Metabolite Identification
Common NameSerylhydroxyproline
DescriptionSerylhydroxyproline, also known as S-HP dipeptide or ser-hpro, 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 Serylhydroxyproline.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Serine hydroxyproline dipeptideHMDB
L-Serinyl-L-hydroxyprolineHMDB
S-HP DipeptideHMDB
Ser-hproHMDB
Serine-hydroxyproline dipeptideHMDB
SerinylhydroxyprolineHMDB
SHP DipeptideHMDB
Ser-hypHMDB
L-Ser-L-hypHMDB
Serinyl-hydroxyprolineHMDB
L-Seryl-(4R)-4-hydroxy-L-prolineHMDB
L-Seryl-L-hydroxyprolineHMDB
Seryl-hydroxyprolineHMDB
(2S,4R)-1-[(2S)-2-Amino-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carboxylateHMDB
N-L-Serinyl-L-hydroxyprolineHMDB
N-L-Seryl-L-hydroxyprolineHMDB
N-SerinylhydroxyprolineHMDB
N-SerylhydroxyprolineHMDB
SerylhydroxyprolineHMDB
Chemical FormulaC8H14N2O5
Average Molecular Weight218.209
Monoisotopic Molecular Weight218.090271559
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
Traditional Name(2S,4R)-1-[(2S)-2-amino-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CO)C(=O)N1C[C@H](O)C[C@H]1C(O)=O
InChI Identifier
InChI=1S/C8H14N2O5/c9-5(3-11)7(13)10-2-4(12)1-6(10)8(14)15/h4-6,11-12H,1-3,9H2,(H,14,15)/t4-,5+,6+/m1/s1
InChI KeyIISAHBYOIFITKV-SRQIZXRXSA-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
  • Proline or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • N-acylpyrrolidine
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary alcohol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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-3.3ALOGPS
logP-5.3ChemAxon
logS-0.06ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.09 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.35 m³·mol⁻¹ChemAxon
Polarizability20.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-d45b14c28dce18403483View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-9660000000-a85f1377a13564009e36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-9300000000-88550cb82492d9a0d463View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014m-2930000000-f1832ea5607062f0fc7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-bce20eeed2fde79a63c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-8c35cedfe20443dec9dbView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029040
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112048
KNApSAcK IDNot Available
Chemspider ID110558645
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25227054
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available