Showing metabocard for Postin (BMDB0005772)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:18:17 UTC
Update Date2020-04-22 15:16:15 UTC
BMDB IDBMDB0005772
Secondary Accession Numbers
  • BMDB05772
Metabolite Identification
Common NamePostin
DescriptionPostin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Postin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Des(1-4)-cystatin CHMDB
N-Terminal tetrapeptide cystatin cHMDB
Lys-pro-pro-argMeSH, HMDB
Cystatin C, N-terminal tetrapeptideMeSH, HMDB
Cystatin C, des(1-4)MeSH, HMDB
De-(1-4)-cystatin CMeSH, HMDB
(2S)-2-{[(2S)-6-amino-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)hexylidene]amino}-5-carbamimidamidopentanoateGenerator, HMDB
PostinMeSH
Chemical FormulaC22H40N8O5
Average Molecular Weight496.6036
Monoisotopic Molecular Weight496.31216643
IUPAC Name(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-5-carbamimidamidopentanoic acid
CAS Registry Number103745-46-6
SMILES
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C22H40N8O5/c23-10-2-1-6-14(18(31)29-16(21(34)35)8-4-12-27-22(24)25)28-19(32)17-9-5-13-30(17)20(33)15-7-3-11-26-15/h14-17,26H,1-13,23H2,(H,28,32)(H,29,31)(H,34,35)(H4,24,25,27)/t14-,15-,16-,17-/m0/s1
InChI KeyWUUNPBLZLWVARQ-QAETUUGQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Heterocyclic fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Guanidine
  • Amino acid
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Secondary amine
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3ALOGPS
logP-4.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)11.94ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area215.76 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity138.38 m³·mol⁻¹ChemAxon
Polarizability52.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005772
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023762
KNApSAcK IDC00015029
Chemspider ID113851
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound128439
PDB IDNot Available
ChEBI ID176180
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available