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Showing metabocard for 2-Hydroxyethyl methacrylate (HMDB0245159)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:15:29 UTC
Update Date2021-09-26 22:53:28 UTC
HMDB IDHMDB0245159
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxyethyl methacrylate
Description2-hydroxyethyl methacrylate, also known as ethylene glycol methacrylate or HEMA, 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 a significant number of articles have been published on 2-hydroxyethyl methacrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxyethyl methacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxyethyl 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 HMDB0245159 (2-Hydroxyethyl methacrylate)

  Mrv1572004191603112D          

  9  8  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    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
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    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
   -1.9520   -1.1270    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
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0245159 (2-Hydroxyethyl methacrylate)

HMDB0245159
     RDKit          3D
2-Hydroxyethyl methacrylate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.1181    1.1585   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.1365   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -1.0908   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -0.6607   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -1.8810    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    0.1982   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -0.2147    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    1.0115    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.7037    0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.8776   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    1.4783   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -0.8803    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -2.1274   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -0.9699   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.7626    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8972   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.7012    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5477   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.0558    1.0292 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
  8  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0245159 (2-Hydroxyethyl methacrylate)

  Mrv1572004191603112D          

  9  8  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    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
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    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
   -1.9520   -1.1270    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
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245159

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(=O)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3

> <INCHI_KEY>
WOBHKFSMXKNTIM-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.143

> <EXACT_MASS>
130.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.466773436393442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6176231593333333

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095923393124803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756843107847211

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
32.7099

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HEMA

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245159 (2-Hydroxyethyl methacrylate)

HMDB0245159
     RDKit          3D
2-Hydroxyethyl methacrylate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.1181    1.1585   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.1365   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -1.0908   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -0.6607   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -1.8810    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    0.1982   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -0.2147    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    1.0115    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.7037    0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.8776   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    1.4783   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -0.8803    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -2.1274   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -0.9699   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.7626    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8972   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.7012    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5477   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.0558    1.0292 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
  8  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0245159 (2-Hydroxyethyl methacrylate)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       4.358  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.025   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691  -2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.644  -2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.691  -3.644   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    5                                                            
CONECT    2    5                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    1    2    6                                                  
CONECT    6    5    8    9                                                  
CONECT    7    3                                                            
CONECT    8    6                                                            
CONECT    9    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0245159 (2-Hydroxyethyl methacrylate)

COMPND    HMDB0245159
HETATM    1  C1  UNL     1      -2.118   1.158  -0.474  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.878  -0.137  -0.311  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.031  -1.091  -0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.550  -0.661  -0.073  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.374  -1.881   0.073  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.519   0.198  -0.010  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.850  -0.215   0.218  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.738   1.012   0.219  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.064   0.704   0.436  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.325   1.878  -0.435  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.116   1.478  -0.645  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.772  -0.880   0.404  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.689  -2.127  -0.321  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.558  -0.970  -1.353  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.886  -0.763   1.158  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.141  -0.897  -0.593  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.412   1.701   1.028  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.590   1.548  -0.733  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.210  -0.056   1.029  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   19
END
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SMILES for HMDB0245159 (2-Hydroxyethyl methacrylate)

CC(=C)C(=O)OCCO
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INCHI for HMDB0245159 (2-Hydroxyethyl methacrylate)

InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC6H10O3
Average Molecular Weight130.143
Monoisotopic Molecular Weight130.062994182
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate
Traditional NameHEMA
CAS Registry NumberNot Available
SMILES
CC(=C)C(=O)OCCO
InChI Identifier
InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3
InChI KeyWOBHKFSMXKNTIM-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
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 IDNot Available
Chemspider ID12791
KEGG Compound IDC14530
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link(Hydroxyethyl)methacrylate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34288
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1176821
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 ]