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Human Metabolome Database Version 3.5

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Showing metabocard for Postin (HMDB05772)

Record Information
Version 3.5
Creation Date 2006-12-19 13:22:18 -0700
Update Date 2013-02-08 17:14:16 -0700
HMDB ID HMDB05772
Secondary Accession Numbers None
Metabolite Identification
Common Name Postin
Description Postin (Lys-Pro-Pro-Arg) is the N-terminal tetrapeptide of cystatin C and an antagonist of tuftsin.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Des(1-4)-Cystatin C
  2. N-Terminal tetrapeptide Cystatin c
Chemical Formula C22H40N8O5
Average Molecular Weight 496.6036
Monoisotopic Molecular Weight 496.31216643
IUPAC Name (2S)-2-[(2S)-6-amino-2-{[(2S)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]formamido}hexanamido]-5-carbamimidamidopentanoic acid
Traditional IUPAC Name (2S)-2-[(2S)-6-amino-2-{[(2S)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]formamido}hexanamido]-5-carbamimidamidopentanoic acid
CAS Registry Number 103745-46-6
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 Key WUUNPBLZLWVARQ-QAETUUGQSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Peptides
Sub Class N/A
Other Descriptors
  • Aliphatic Heteropolycyclic Compounds
Substituents
  • Alpha Amino Acid Or Derivative
  • Carboxamide Group
  • Carboxylic Acid
  • Guanidine
  • N Acyl Alpha Amino Acid
  • N Acyl Amine
  • N Substituted Alpha Amino Acid
  • Primary Aliphatic Amine (Alkylamine)
  • Pyrrolidine
  • Secondary Aliphatic Amine (Dialkylamine)
  • Secondary Carboxylic Acid Amide
  • Tertiary Carboxylic Acid Amide
Direct Parent Peptides
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.24 g/L ALOGPS
LogP -3.03 ALOGPS
LogP -4.2 ChemAxon
LogS -3.32 ALOGPS
pKa (strongest acidic) 3.41 ChemAxon
pKa (strongest basic) 11.94 ChemAxon
Hydrogen Acceptor Count 10 ChemAxon
Hydrogen Donor Count 8 ChemAxon
Polar Surface Area 215.76 A2 ChemAxon
Rotatable Bond Count 14 ChemAxon
Refractivity 138.38 ChemAxon
Polarizability 52.65 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 2 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB023762
KNApSAcK ID Not Available
Chemspider ID 113851 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB05772 Link_out
Metagene Link HMDB05772 Link_out
METLIN ID Not Available
PubChem Compound 128439 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available