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Showing metabocard for Methyl methacrylate (HMDB0032385)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:31 UTC
Update Date2023-02-21 17:22:01 UTC
HMDB IDHMDB0032385
Secondary Accession Numbers
  • HMDB32385
Metabolite Identification
Common NameMethyl methacrylate
DescriptionMethyl methacrylate, also known as kallocryl or bone cement, zimmer, belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. Methyl methacrylate is an acrylic, aromatic, and fruity tasting compound. Methyl methacrylate has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make methyl methacrylate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl methacrylate.
Structure
Data?1677000121
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032385 (Methyl methacrylate)


  Mrv0541 05061306292D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032385 (Methyl methacrylate)

HMDB0032385
     RDKit          3D
Methyl methacrylate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.0874    0.6192    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.1179    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -0.1287   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.1857   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.6654   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.0424    0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.2126   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.8555    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.8160    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -1.1941   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    0.4185   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.2470   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.0957    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -0.2974   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.6632    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0032385 (Methyl methacrylate)


  Mrv0541 05061306292D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032385

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

> <INCHI_KEY>
VVQNEPGJFQJSBK-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.474545823728604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.3077251713333333

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.824750057242007

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.417600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl methacrylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032385 (Methyl methacrylate)

HMDB0032385
     RDKit          3D
Methyl methacrylate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.0874    0.6192    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.1179    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -0.1287   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.1857   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.6654   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.0424    0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.2126   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.8555    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.8160    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -1.1941   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    0.4185   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.2470   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.0957    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -0.2974   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.6632    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0032385 (Methyl methacrylate)

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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    7                                                            
CONECT    4    1    2    5                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0032385 (Methyl methacrylate)

COMPND    HMDB0032385
HETATM    1  C1  UNL     1      -1.087   0.619   1.411  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.004   0.118   0.197  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.240  -0.129  -0.557  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.291  -0.186  -0.385  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.376  -0.665  -1.546  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.447   0.042   0.314  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.746  -0.213  -0.148  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.026   0.855   1.873  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.193   0.816   2.002  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.524  -1.194  -0.608  1.00  0.00           H  
HETATM   11  H4  UNL     1      -3.117   0.419  -0.164  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.072   0.247  -1.593  1.00  0.00           H  
HETATM   13  H6  UNL     1       3.223  -1.096   0.322  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.805  -0.297  -1.251  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.374   0.663   0.133  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3    4
CONECT    3   10   11   12
CONECT    4    5    5    6
CONECT    6    7
CONECT    7   13   14   15
END
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SMILES for HMDB0032385 (Methyl methacrylate)

COC(=O)C(C)=C
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INCHI for HMDB0032385 (Methyl methacrylate)

InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Methoxycarbonyl)-1-propeneChEBI
2-Methyl-2-propenoic acid methyl esterChEBI
2-Methylacrylic acid methyl esterChEBI
Methacrylate de methyleChEBI
Methacrylic acid methyl esterChEBI
Methacrylsaeuremethyl esterChEBI
Methyl 2-methyl-2-propenoateChEBI
Methyl 2-methylacrylateChEBI
Methyl 2-methylpropenoateChEBI
Methyl alpha-methylacrylateChEBI
Methyl methylacrylateChEBI
Methyl-methacrylatChEBI
MethylmethacrylateChEBI
MMAChEBI
2-Methyl-2-propenoate methyl esterGenerator
2-Methylacrylate methyl esterGenerator
Methacrylic acid de methyleGenerator
Methacrylate methyl esterGenerator
Methyl 2-methyl-2-propenoic acidGenerator
Methyl 2-methylacrylic acidGenerator
Methyl 2-methylpropenoic acidGenerator
Methyl a-methylacrylateGenerator
Methyl a-methylacrylic acidGenerator
Methyl alpha-methylacrylic acidGenerator
Methyl α-methylacrylateGenerator
Methyl α-methylacrylic acidGenerator
Methyl methylacrylic acidGenerator
Methylmethacrylic acidGenerator
Methyl methacrylic acidGenerator
Bone cement, zimmerMeSH
Bone cements, zimmerMeSH
Cement, zimmer boneMeSH
Cements, zimmer boneMeSH
CranioplastMeSH
CranioplastsMeSH
KallocrylMeSH
Kallocryl aMeSH
KallocrylsMeSH
MetaplexMeSH
MetaplicesMeSH
Methacrylate methyl monomerMeSH
Methacrylate methyl monomersMeSH
Methyl monomer, methacrylateMeSH
Methyl monomer, methylmethacrylateMeSH
Methyl monomers, methacrylateMeSH
Methyl monomers, methylmethacrylateMeSH
Methylmethacrylate methyl monomerMeSH
Methylmethacrylate methyl monomersMeSH
Monomer, methacrylate methylMeSH
Monomer, methylmethacrylate methylMeSH
Monomers, methacrylate methylMeSH
Monomers, methylmethacrylate methylMeSH
Simplex pMeSH
SintexMeSH
SinticesMeSH
Zimmer bone cementMeSH
Zimmer bone cementsMeSH
Polymethyl methacrylic acidGenerator, HMDB
2-Methyl-acrylic acid methyl esterHMDB
2-Propenoic acid, 2-methyl-, methyl esterHMDB
Acrylic acid, 2-methyl-, methyl esterHMDB
Methyl ester OF 2-methyl-2-propenoic acidHMDB
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Namemethyl 2-methylprop-2-enoate
Traditional Namemethyl methacrylate
CAS Registry Number80-62-6
SMILES
COC(=O)C(C)=C
InChI Identifier
InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
InChI KeyVVQNEPGJFQJSBK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnoate esters
Alternative Parents
Substituents
  • Enoate ester
  • Methyl ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-48 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility15 mg/mL at 25 °CNot Available
LogP1.38Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility50.5 g/LALOGPS
logP1.1ALOGPS
logP1.31ChemAxon
logS-0.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.42 m³·mol⁻¹ChemAxon
Polarizability10.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.39931661259
DarkChem[M-H]-115.41231661259
DeepCCS[M+H]+122.42830932474
DeepCCS[M-H]-120.1730932474
DeepCCS[M-2H]-156.24330932474
DeepCCS[M+Na]+130.75830932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-122.932859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-131.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl methacrylateCOC(=O)C(C)=C950.8Standard polar33892256
Methyl methacrylateCOC(=O)C(C)=C682.2Standard non polar33892256
Methyl methacrylateCOC(=O)C(C)=C677.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl methacrylate EI-B (Non-derivatized)splash10-00kf-9000000000-77a257ba815641d193012017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl methacrylate EI-B (Non-derivatized)splash10-0006-9100000000-88f058bfbf5b9ed8387e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl methacrylate EI-B (Non-derivatized)splash10-014i-9200000000-598b3051ae73088545da2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl methacrylate EI-B (Non-derivatized)splash10-00kf-9000000000-77a257ba815641d193012018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl methacrylate EI-B (Non-derivatized)splash10-0006-9100000000-88f058bfbf5b9ed8387e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl methacrylate EI-B (Non-derivatized)splash10-014i-9200000000-598b3051ae73088545da2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl methacrylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-c7de093e2ae1461226422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl methacrylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl methacrylate 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 - Methyl methacrylate 10V, Positive-QTOFsplash10-0udi-0900000000-2413b648229b3e94869a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 20V, Positive-QTOFsplash10-0udl-9700000000-81822add10a2109957452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 40V, Positive-QTOFsplash10-0006-9000000000-23cdc552bf98ca51da6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 10V, Negative-QTOFsplash10-0002-9000000000-4484d04b7eb3d4bfc6162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 20V, Negative-QTOFsplash10-0002-9000000000-790ff6ef8153c5b6c6552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 40V, Negative-QTOFsplash10-0gba-9000000000-5bccf026b5962d862db12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 10V, Negative-QTOFsplash10-0002-9000000000-5289cc75fe7aae11de792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 20V, Negative-QTOFsplash10-0002-9000000000-5289cc75fe7aae11de792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 40V, Negative-QTOFsplash10-0a4l-9000000000-55bbf42d9273089147db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 10V, Positive-QTOFsplash10-014l-9100000000-976d084532324d224dcb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 20V, Positive-QTOFsplash10-0006-9000000000-c0c1a83d7de830926fec2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl methacrylate 40V, Positive-QTOFsplash10-0006-9000000000-0842bd2bca109064cfcd2021-09-25Wishart 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 IDFDB009805
KNApSAcK IDNot Available
Chemspider ID6406
KEGG Compound IDC19504
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl_methacrylate
METLIN IDNot Available
PubChem Compound6658
PDB IDNot Available
ChEBI ID34840
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Polly DW Jr, Kuklo TR, Doukas WC, Scoville C: Advanced medical care for soldiers injured in Iraq and Afghanistan. Minn Med. 2004 Nov;87(11):42-4. [PubMed:15615201 ]
  2. (). EAFUS: Everything Added to Food in the United States.. .