ContaminantDB: Postin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 07:07:00 UTC

Update Date

2016-11-09 01:21:24 UTC

Accession Number

CHEM035989

Identification

Common Name

Postin

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Des(1-4)-cystatin C	HMDB
N-Terminal tetrapeptide cystatin c	HMDB
Lys-pro-pro-arg	MeSH, HMDB
Cystatin C, N-terminal tetrapeptide	MeSH, HMDB
Cystatin C, des(1-4)	MeSH, HMDB
De-(1-4)-cystatin C	MeSH, HMDB
(2S)-2-{[(2S)-6-amino-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)hexylidene]amino}-5-carbamimidamidopentanoate	Generator, HMDB
Postin	MeSH

Chemical Formula

C₂₂H₄₀N₈O₅

Average Molecular Mass

496.604 g/mol

Monoisotopic Mass

496.312 g/mol

CAS Registry Number

103745-46-6

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

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

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	138.38 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-7911400000-2506de19ce43d82ec8d4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-9500110000-9b066c6220e780f7b186	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2312900000-69b9f7c1624119cbf0aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9621100000-613e0c06a18b0d8c392b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9200000000-aef8430fb4424816a236	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k92-1000900000-c8748637f7caba999c5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-6434900000-4a93c3e5894c61cdf5f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400100000-49fb0a68fbc838229714	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-fa197d089724bba58510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000w-7306900000-8c25265d8d217bf0f07b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-c6e8621cb1fa723012e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0010900000-cdbe781c1560b0d58698	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4981800000-5f1b2b4f0159e847acf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9820000000-5307037e0dc878442fab	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0005772

FooDB ID

FDB023762

Phenol Explorer ID

Not Available

KNApSAcK ID

C00015029

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

113851

ChEBI ID

176180

PubChem Compound ID

128439

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Postin (CHEM035989)

Structure for CHEM035989: Postin