Showing Compound Velcorin (FDB010852)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:20 UTC

Update date

2018-05-28 22:25:15 UTC

Primary ID

FDB010852

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Velcorin

Description

Yeast inhibitor and preservative for alcoholic beverages especies low alcohol wines Dimethyl dicarbonate or DMDC is a colourless liquid with a sharp odour. Its primary use is as a beverage preservative and or processing aid or sterilant (INS No. 242), and acts by inhibiting the enzymes acetate kinase and L-glutamic acid decarboxylase. It has also been proposed that methoxycarbonylation of the histidine part of the enzymes alcohol dehydrogenase and glyceraldehyde 3-phosphate dehydrogenase by DMDC inhibits these essential enzymes also. Once it has been added to beverages, the efficacy of the chemical is provided by the following reactions:.

CAS Number

4525-33-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Dicarbonic acid, c,c'-dimethyl ester	HMDB
Dicarbonic acid, dimethyl ester	HMDB
Dimethyl dicarbonate	HMDB
Dimethyl oxydiformate	HMDB
Dimethyl pyrocarbonate	HMDB, MeSH
DMPC	HMDB
Formic acid, oxydi-, dimethyl ester	HMDB
Formic acid, oxydi-, dimethyl ester (7ci,8ci)	HMDB
Methyl pyrocarbonate	HMDB
Pyrocarbonic acid dimethyl ester	HMDB
Dimethyl dicarbonic acid	Generator
Velcorin	MeSH
Formic acid, oxydi-, dimethyl ester (7CI,8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	56.9 g/L	ALOGPS
logP	0.05	ALOGPS
logP	0.93	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	25.33 m³·mol⁻¹	ChemAxon
Polarizability	11.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H6O5

IUPAC name

dimethyl dicarbonate

InChI Identifier

InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3

InChI Key

GZDFHIJNHHMENY-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)OC(=O)OC

Average Molecular Weight

134.0874

Monoisotopic Molecular Weight

134.021523302

Classification

Description

Belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Not Available

Direct Parent

Organic carbonic acids and derivatives

Alternative Parents

Substituents

Carbonic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 35.83%; H 4.51%; O 59.66%	DFC
Melting Point	Mp 15-17°	DFC
Boiling Point	Bp5 44-47°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 1.25	DFC
Refractive Index	n20D 1.3948	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Velcorin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a59-9400000000-975623cc39a10d342c84	Spectrum
Predicted GC-MS	Velcorin, 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-0900000000-08abbf1269b9776cd507	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-cfb45e5c8d5ff7f9ba5e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9300000000-93e530f54a98fd63c7eb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-13d31e67944017e01f3e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-ebddd38c03b6410f52af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ff0-4900000000-a4080f0ea0a4179e478a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-5900000000-a2b8ca8b01e3226a873f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-eca7ef8fad6614a132f5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-fbfa86667cc6304351c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-fec481e8e940c73f582d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-fec481e8e940c73f582d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-bc9b885c0afa3d6b95b1	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

2976

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

3086

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32872

CRC / DFC (Dictionary of Food Compounds) ID

FQL76-M:FQL77-N

EAFUS ID

976

Dr. Duke ID

Not Available

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

Dimethyl_dicarbonate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

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

Showing Compound Velcorin (FDB010852)

Structure for FDB010852 (Velcorin)