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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
Download

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

$$$$
Download

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
Download

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
PropertyValueSource
Water Solubility56.9 g/LALOGPS
logP0.05ALOGPS
logP0.93ChemAxon
logS-0.37ALOGPS
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity25.33 m³·mol⁻¹ChemAxon
Polarizability11.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.23431661259
DarkChem[M-H]-124.4531661259
DeepCCS[M+H]+117.31630932474
DeepCCS[M-H]-114.15930932474
DeepCCS[M-2H]-150.67930932474
DeepCCS[M+Na]+125.87430932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-131.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.36 minutes32390414
Predicted by Siyang on May 30, 202212.2162 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.95 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid57.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2097.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid397.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid162.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid301.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid381.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid732.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)219.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid975.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid334.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1144.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid226.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate821.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA458.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water211.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VelcorinCOC(=O)OC(=O)OC1478.0Standard polar33892256
VelcorinCOC(=O)OC(=O)OC781.7Standard non polar33892256
VelcorinCOC(=O)OC(=O)OC889.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Velcorin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-9400000000-975623cc39a10d342c842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Velcorin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 10V, Positive-QTOFsplash10-000i-0900000000-08abbf1269b9776cd5072016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 20V, Positive-QTOFsplash10-000i-0900000000-cfb45e5c8d5ff7f9ba5e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 40V, Positive-QTOFsplash10-001i-9300000000-93e530f54a98fd63c7eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 10V, Negative-QTOFsplash10-001i-0900000000-13d31e67944017e01f3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 20V, Negative-QTOFsplash10-001i-0900000000-ebddd38c03b6410f52af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 40V, Negative-QTOFsplash10-0ff0-4900000000-a4080f0ea0a4179e478a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 10V, Positive-QTOFsplash10-052r-5900000000-a2b8ca8b01e3226a873f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 20V, Positive-QTOFsplash10-0a4i-9100000000-eca7ef8fad6614a132f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 40V, Positive-QTOFsplash10-0a4i-9000000000-fbfa86667cc6304351c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 10V, Negative-QTOFsplash10-004i-9000000000-fec481e8e940c73f582d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 20V, Negative-QTOFsplash10-004i-9000000000-fec481e8e940c73f582d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Velcorin 40V, Negative-QTOFsplash10-001i-9000000000-bc9b885c0afa3d6b95b12021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .