ContaminantDB: endo-1,4-beta-Xylanase

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:18:27 UTC

Update Date

2016-11-09 01:20:58 UTC

Accession Number

CHEM033619

Identification

Common Name

endo-1,4-beta-Xylanase

Class

Small Molecule

Description

endo-1,4-beta-Xylanase is used in baked goods and brewing to treat whole grain, grain mashes and doughs to reduce viscosity for processing. Hydrolyses 1,4-b-D-xylosidic linkages in xylans.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
endo-1,4-b-Xylanase	Generator
endo-1,4-Β-xylanase	Generator
1,4-b-D-Xylan xylanohydrolase	HMDB
311-09-1 (Di-chloride)	HMDB
Benzoquinonium	HMDB
E.C. 3.2.1.8	HMDB
Endoxylanase	HMDB
Pentosanase	HMDB
Xylanase	HMDB
(2,5-Benzoquinonylenebisiminotrimethylene)bis(benzyldiethylammonium)	MeSH
Mytolon chloride	MeSH
Benzoquinonium dichloride	MeSH

Chemical Formula

C₃₄H₅₀N₄O₂

Average Molecular Mass

546.786 g/mol

Monoisotopic Mass

546.393 g/mol

CAS Registry Number

9025-57-4

IUPAC Name

benzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

Traditional Name

benzyl({3-[(4-{[3-(benzyldiethylammonio)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

SMILES

CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2

InChI Key

YERABYSOHUZTPQ-UHFFFAOYSA-P

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Benzylamine
P-benzoquinone
Phenylmethylamine
Quinone
Aralkylamine
Tetraalkylammonium salt
Vinylogous amide
Quaternary ammonium salt
Ketone
Cyclic ketone
Secondary aliphatic amine
Enamine
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Amine
Carbonyl group
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.3e-05 g/L	ALOGPS
logP	3.06	ALOGPS
logP	-3.7	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	193.64 m³·mol⁻¹	ChemAxon
Polarizability	63.4 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
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

HMDB0040436

FooDB ID

FDB020176

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

9025

ChEBI ID

173301

PubChem Compound ID

9394

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

endo-1,4-beta-Xylanase (CHEM033619)

Structure for CHEM033619: endo-1,4-beta-Xylanase