Showing Compound Cellulase (FDB001062)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:49 UTC

Update date

2019-11-26 02:55:52 UTC

Primary ID

FDB001062

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cellulase

Description

A carbohydrase and cellulase enzyme prepn. derived from Aspergillus niger is used in the prepn. of starch syrups and dextrose, alcoholic drinks, fruit juices, chocolate syrups, bakery products, liq. coffee, dairy products, cereals and spice and flavour extracts. It is used in fruit and vegetable processing; breaks down cellulosics for production of fermentable sugars. Cellulase is found in garden tomato (variety) and cocoa bean.

CAS Number

9012-54-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
Counter	ChEBI
E.C. 3.2.1.4	db_source
Endo-1,4-b-glucanase b-glucanase	db_source
Endoglucanase	db_source
O,O-Diethyl S((tert-butylthio)methyl)phosphorodithioate	MeSH
Phosphorodithioate S-((tert-butylthio)methyl) O,O-diethyl ester	Generator
Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester	ChEBI
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate	ChEBI
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphoric acid	Generator
S-[(Tert-butylsulphanyl)methyl] O,O-diethyl dithiophosphate	Generator

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	4.61	ALOGPS
logP	3.65	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.11 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H21O2PS3

IUPAC name

O,O-diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}phosphonothioate

InChI Identifier

InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

InChI Key

XLNZEKHULJKQBA-UHFFFAOYSA-N

Isomeric SMILES

CCOP(=S)(OCC)SCSC(C)(C)C

Average Molecular Weight

288.42

Monoisotopic Molecular Weight

288.044130436

Classification

Description

Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate o-ester
Dithiophosphate s-ester
Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38960 )
organothiophosphate insecticide (CHEBI:38960 )
Organophosphorus insecticides (C18693 )
a small molecule (CPD-12806 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-053r-9540000000-150f2e73daddf0188fe8	2014-10-20	View Spectrum
Predicted GC-MS	Cellulase, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9540000000-bed061fbcc6fce9856e6	Spectrum
Predicted GC-MS	Cellulase, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3940000000-41f35f0ce20b417326b2	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zir-5970000000-ee2a2fd37e509db4724f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9200000000-2e2d547c9356cdd7b70e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k9l-0390000000-2f02644631c30813c862	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9560000000-f00ab0a7cd3d10f86713	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ei-3980000000-a6966ef4e5d896ed8387	2016-08-03	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

BRC53-Z:BRC53-Z

EAFUS ID

Not Available

Dr. Duke ID

CELLULASE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Cellulase

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Cellulase (FDB001062)

Structure for FDB001062 (Cellulase)