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Showing metabocard for Velcorin (HMDB0032872)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:23 UTC
Update Date2023-02-21 17:22:42 UTC
HMDB IDHMDB0032872
Secondary Accession Numbers
  • HMDB32872
Metabolite Identification
Common NameVelcorin
DescriptionYeast inhibitor and preservative for alcoholic beverages especially 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:.
Structure
Data?1677000162
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032872 (Velcorin)

  Mrv0541 05061306462D          

  9  8  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
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3D MOL for HMDB0032872 (Velcorin)

HMDB0032872
     RDKit          3D
Velcorin
 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.6283   -0.1446   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -0.3655   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.1088   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.3475    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.3125   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -0.0201   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    0.4297    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.2180   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0960    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    0.7422    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.0111   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -1.0084    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    0.0405    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6243    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201    1.1351    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0032872 (Velcorin)

  Mrv0541 05061306462D          

  9  8  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032872

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)OC(=O)OC

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

> <INCHI_KEY>
GZDFHIJNHHMENY-UHFFFAOYSA-N

> <FORMULA>
C4H6O5

> <MOLECULAR_WEIGHT>
134.0874

> <EXACT_MASS>
134.021523302

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.405604147722936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl dicarbonate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.9260628536666665

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.278487129859433

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
25.329200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl dicarbonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0032872 (Velcorin)

HMDB0032872
     RDKit          3D
Velcorin
 15 14  0  0  0  0  0  0  0  0999 V2000
   -3.6283   -0.1446   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -0.3655   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.1088   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.3475    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.3125   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -0.0201   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    0.4297    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.2180   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0960    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    0.7422    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.0111   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -1.0084    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    0.0405    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6243    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201    1.1351    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0032872 (Velcorin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.976   3.644   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.025   1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    7    9                                                  
CONECT    4    6    8    9                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    1    3                                                       
CONECT    8    2    4                                                       
CONECT    9    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0032872 (Velcorin)

COMPND    HMDB0032872
HETATM    1  C1  UNL     1      -3.628  -0.145  -0.390  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.339  -0.365  -0.958  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.169  -0.109  -0.287  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.283   0.347   0.896  1.00  0.00           O  
HETATM    5  O3  UNL     1       0.100  -0.313  -0.811  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.246  -0.020  -0.047  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.093   0.430   1.119  1.00  0.00           O  
HETATM    8  O5  UNL     1       2.522  -0.218  -0.555  1.00  0.00           O  
HETATM    9  C4  UNL     1       3.637   0.096   0.264  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.596   0.742   0.308  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.345   0.011  -1.220  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.981  -1.008   0.197  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.356   0.041   1.338  1.00  0.00           H  
HETATM   14  H5  UNL     1       4.467  -0.624   0.126  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.920   1.135   0.021  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   13   14   15
END
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SMILES for HMDB0032872 (Velcorin)

COC(=O)OC(=O)OC
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INCHI for HMDB0032872 (Velcorin)

InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Dicarbonic acid, c,c'-dimethyl esterHMDB
Dicarbonic acid, dimethyl esterHMDB
Dimethyl dicarbonateHMDB
Dimethyl oxydiformateHMDB
Dimethyl pyrocarbonateHMDB, MeSH
DMPCHMDB
Formic acid, oxydi-, dimethyl esterHMDB
Formic acid, oxydi-, dimethyl ester (7ci,8ci)HMDB
Methyl pyrocarbonateHMDB
Pyrocarbonic acid dimethyl esterHMDB
Dimethyl dicarbonic acidGenerator
VelcorinMeSH
Chemical FormulaC4H6O5
Average Molecular Weight134.0874
Monoisotopic Molecular Weight134.021523302
IUPAC Namedimethyl dicarbonate
Traditional Namedimethyl dicarbonate
CAS Registry Number4525-33-1
SMILES
COC(=O)OC(=O)OC
InChI Identifier
InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3
InChI KeyGZDFHIJNHHMENY-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassNot Available
Direct ParentOrganic 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point15 - 17 °CNot Available
Boiling Point45.00 to 46.00 °C. @ 5.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.082 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010852
KNApSAcK IDNot Available
Chemspider ID2976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethyl dicarbonate
METLIN IDNot Available
PubChem Compound3086
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1239601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .