ContaminantDB: THAUMATIN B, RECOMBINANT

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:37 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007653

Identification

Common Name

THAUMATIN B, RECOMBINANT

Class

Small Molecule

Description

Thaumatin b, recombinant is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-{4-[(4-cycloheptylpiperazin-1-yl)sulfonyl]phenyl}ethanimidate	HMDB
N-{4-[(4-cycloheptylpiperazin-1-yl)sulphonyl]phenyl}ethanimidate	HMDB
N-{4-[(4-cycloheptylpiperazin-1-yl)sulphonyl]phenyl}ethanimidic acid	HMDB

Chemical Formula

C₁₉H₂₉N₃O₃S

Average Molecular Mass

379.517 g/mol

Monoisotopic Mass

379.193 g/mol

CAS Registry Number

977178-03-2

IUPAC Name

N-{4-[(4-cycloheptylpiperazin-1-yl)sulfonyl]phenyl}acetamide

Traditional Name

N-[4-(4-cycloheptylpiperazin-1-ylsulfonyl)phenyl]acetamide

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1

InChI Identifier

InChI=1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)

InChI Key

IVPOQXWRUMMORK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
N-alkylpiperazine
1,4-diazinane
Piperazine
Organosulfonic acid amide
Acetamide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organosulfur compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.087 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	7.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.54 m³·mol⁻¹	ChemAxon
Polarizability	42.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0019-5914000000-72a144b6f1cfd92ef313	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	splash10-001r-0109000000-b57925f30eab305b66aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-4509000000-7ad618c4bcf76b92b012	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9710000000-c220fb3826d399c19c3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-c0686030042b049bc804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-2319000000-fbc264f4cb2c72dcb874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nml-8911000000-1a90b01e382f63ec0e90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-9b4de97f34fc8892c713	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4009000000-b4e66cc61f9405af49ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9411000000-fe769565fc4e7672e5eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-74511affdcde1d5432e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-0109000000-69b641cce4cbcd14f7fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2931000000-7bc005274824e5501a43	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

HMDB0032529

FooDB ID

FDB010383

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

977178

ChEBI ID

175005

PubChem Compound ID

1151816

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. EAFUS: Everything Added to Food in the United States.

THAUMATIN B, RECOMBINANT (CHEM007653)

Structure for CHEM007653: THAUMATIN B, RECOMBINANT