ContaminantDB: Amogastrin

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:32:42 UTC

Update Date

2026-04-06 10:43:54 UTC

Accession Number

CHEM019820

Identification

Common Name

Amogastrin

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S)-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2-methylbutan-2-yl)oxy]methylidene}amino)-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulfanyl)butylidene]amino}-3-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoate	Generator
(3S)-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2-methylbutan-2-yl)oxy]methylidene}amino)-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulphanyl)butylidene]amino}-3-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoate	Generator
(3S)-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2-methylbutan-2-yl)oxy]methylidene}amino)-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulphanyl)butylidene]amino}-3-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoic acid	Generator
Amogastrin	MeSH
Tert-amyloxycarbonyltetragastrin	MeSH

Chemical Formula

C₃₅H₄₆N₆O₈S

Average Molecular Mass

710.850 g/mol

Monoisotopic Mass

710.310 g/mol

CAS Registry Number

16870-37-4

IUPAC Name

Not Available

Traditional Name

amogastrin

SMILES

[H][C@@](CCSC)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)N=C(O)OC(C)(C)CC)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N

InChI Identifier

InChI=1S/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)/t25-,26-,27-,28-/m0/s1

InChI Key

CAVZBWFUMSXZFB-LJWNLINESA-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
Phenylalanine or derivatives
Aspartic acid or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Substituted pyrrole
Fatty acyl
Benzenoid
Pyrrole
Carbamic acid ester
Heteroaromatic compound
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Thioether
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0071 g/L	ALOGPS
logP	2.76	ALOGPS
logP	3.7	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	12.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	236.76 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	200.35 m³·mol⁻¹	ChemAxon
Polarizability	74.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03kl-8540229200-9398ab53ab3065606048	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022i-9750210000-85ef8c70d8ecc5f4bcd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01w0-9850100000-cfbfc3b0dc6b28b67692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00r2-9200146200-2703bae23a96c9c8a693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100021000-a5f7b37a878d554ebcc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200000000-f2a6fd9834b25296c0b6	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71884

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

Amogastrin (CHEM019820)

Structure for CHEM019820: Amogastrin