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Showing metabocard for Ethyl methacrylate (HMDB0252052)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:43:43 UTC
Update Date2021-09-26 23:04:25 UTC
HMDB IDHMDB0252052
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl methacrylate
DescriptionEthyl lactate, also known as ethyl lactic acid, 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. Based on a literature review very few articles have been published on Ethyl lactate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl methacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl methacrylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252052 (Ethyl methacrylate)

  Mrv0541 02241223222D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0252052 (Ethyl methacrylate)

HMDB0252052
     RDKit          3D
Ethyl methacrylate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.4733    0.8815    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.0391    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.0175   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.1241    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    0.9907    1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.7378   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.6282    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    0.7447   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    1.6327    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    0.8358    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.7360   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.0075   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.1584   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -1.3580   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.8703    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.7315   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    1.0428   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    1.4907    0.7027 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0252052 (Ethyl methacrylate)

  Mrv0541 02241223222D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252052

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3

> <INCHI_KEY>
SUPCQIBBMFXVTL-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.47925316966391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.664533126

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.831807338537383

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.166200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl methacrylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252052 (Ethyl methacrylate)

HMDB0252052
     RDKit          3D
Ethyl methacrylate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.4733    0.8815    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.0391    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.0175   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.1241    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    0.9907    1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.7378   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.6282    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    0.7447   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    1.6327    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    0.8358    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.7360   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -2.0075   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.1584   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -1.3580   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -0.8703    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.7315   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    1.0428   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    1.4907    0.7027 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0252052 (Ethyl methacrylate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0252052 (Ethyl methacrylate)

COMPND    HMDB0252052
HETATM    1  C1  UNL     1      -2.473   0.881   0.706  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.642   0.039   0.153  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.058  -1.017  -0.804  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.215   0.124   0.481  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.228   0.991   1.285  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.722  -0.738  -0.069  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.075  -0.628   0.267  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.551   0.745  -0.131  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.129   1.633   1.395  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.530   0.836   0.477  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.010  -0.736  -1.297  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.197  -2.007  -0.310  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.258  -1.158  -1.551  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.633  -1.358  -0.389  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.287  -0.870   1.323  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.618   0.732  -0.450  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.964   1.043  -1.024  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.434   1.491   0.703  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3    4
CONECT    3   11   12   13
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   14   15
CONECT    8   16   17   18
END
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SMILES for HMDB0252052 (Ethyl methacrylate)

CCOC(=O)C(C)=C
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INCHI for HMDB0252052 (Ethyl methacrylate)

InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl lactic acidGenerator
Ethyl methacrylate monomerMeSH
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Nameethyl 2-methylprop-2-enoate
Traditional Nameethyl methacrylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(C)=C
InChI Identifier
InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3
InChI KeySUPCQIBBMFXVTL-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
  • Monocarboxylic acid or derivatives
  • 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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00050450
Chemspider ID7066
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl lactate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]