ContaminantDB: Tinctormine

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:23:29 UTC

Update Date

2016-11-09 01:17:48 UTC

Accession Number

CHEM023952

Identification

Common Name

Tinctormine

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₉H₁₂N₆O₄S

Average Molecular Mass

300.294 g/mol

Monoisotopic Mass

300.064 g/mol

CAS Registry Number

149475-43-4

IUPAC Name

3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid

Traditional Name

3-({2-[(4Z)-5-carbamoylimidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid

SMILES

CC(=O)NC(CSN\N=C1/N=CN=C1C(N)=O)C(O)=O

InChI Identifier

InChI=1S/C9H12N6O4S/c1-4(16)13-5(9(18)19)2-20-15-14-8-6(7(10)17)11-3-12-8/h3,5,15H,2H2,1H3,(H2,10,17)(H,13,16)(H,18,19)/b14-8-

InChI Key

PRJLAFYIJBKNFG-ZSOIEALJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Imidazolyl carboxylic acid derivative
Imidazole
Acetamide
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organosulfur compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
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	0.19 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.77 m³·mol⁻¹	ChemAxon
Polarizability	28.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kcr-0983000000-9c514b8d51653caa1224	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06ur-1590000000-9e320bebf85c005c4822	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-3900000000-05782cb77ecb717613ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2940000000-68f786d93bd3a77d6839	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-9460000000-a4d709edaaed49aa33ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-80b8bbf76eaa18f0f047	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0298000000-fbed7b3e5fc06b678091	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0920000000-f52674108e45f179d8f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02t9-1920000000-18cf3dcfea935f5a560e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0290000000-8abadccd96fd80dc0926	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ukc-3900000000-80c53bf61586a9211df0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-80bd7a0de7ed9bc0732e	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

HMDB0301989

FooDB ID

FDB001716

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

7846046

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Tinctormine (CHEM023952)

Structure for CHEM023952: Tinctormine