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Showing metabocard for [(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate (HMDB0243756)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:59:16 UTC
Update Date2021-09-26 22:51:02 UTC
HMDB IDHMDB0243756
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate
Description[(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate, also known as glycidol methacrylate or 2,3-epoxypropanol methacrylate, 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 [(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r)-oxiran-2-yl]methyl 2-methylprop-2-enoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate 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 HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

  Mrv1572004191602362D          

 10 10  0  0  0  0            999 V2000
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    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
    3.3809    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
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   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
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

HMDB0243756
     RDKit          3D
[(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.3866   -0.7440   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.0644   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    1.3348   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.6768    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -1.8795    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.0030    0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.6332    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.4058    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    0.1941   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -0.2348    0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.3323   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -1.7658    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.5623   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    1.5680   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.9767    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.5490    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.7902    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.3727    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.7169   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    0.9755   -0.8939 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
  9 10  1  0
 10  8  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

  Mrv1572004191602362D          

 10 10  0  0  0  0            999 V2000
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    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
    3.3809    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
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   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
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243756

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(=O)OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3

> <INCHI_KEY>
VOZRXNHHFUQHIL-UHFFFAOYSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.552526256850086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(oxiran-2-yl)methyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.1489917896666668

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.194702507797676

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
35.1623

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycidyl methacrylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

HMDB0243756
     RDKit          3D
[(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.3866   -0.7440   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -0.0644   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    1.3348   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.6768    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -1.8795    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.0030    0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.6332    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.4058    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    0.1941   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -0.2348    0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.3323   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -1.7658    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.5623   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    1.5680   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.9767    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.5490    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.7902    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.3727    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.7169   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    0.9755   -0.8939 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
  9 10  1  0
 10  8  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

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       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.564   2.104   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       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.206   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6    9                                                       
CONECT    4    6   10                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    9                                                  
CONECT    7    5    8   10                                                  
CONECT    8    7                                                            
CONECT    9    3    6                                                       
CONECT   10    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

COMPND    HMDB0243756
HETATM    1  C1  UNL     1       3.387  -0.744  -0.072  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.273  -0.064  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.294   1.335  -0.608  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.020  -0.677   0.236  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.957  -1.880   0.643  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.199  -0.003   0.182  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.415  -0.633   0.561  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.523   0.406   0.371  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.514   0.194  -0.642  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.808  -0.235   0.762  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.350  -0.332  -0.342  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.352  -1.766   0.272  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.351   1.562  -1.145  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.173   1.568  -1.242  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.273   1.977   0.315  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.613  -1.549   0.010  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.350  -0.790   1.665  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.358   1.373   0.840  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.418  -0.717  -1.298  1.00  0.00           H  
HETATM   20  H10 UNL     1      -4.231   0.976  -0.894  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   16   17
CONECT    8    9   10   18
CONECT    9   10   19   20
END
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SMILES for HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

CC(=C)C(=O)OCC1CO1
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INCHI for HMDB0243756 ([(2R)-Oxiran-2-yl]methyl 2-methylprop-2-enoate)

InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC7H10O3
Average Molecular Weight142.154
Monoisotopic Molecular Weight142.062994182
IUPAC Name(oxiran-2-yl)methyl 2-methylprop-2-enoate
Traditional Nameglycidyl methacrylate
CAS Registry NumberNot Available
SMILES
CC(=C)C(=O)OCC1CO1
InChI Identifier
InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3
InChI KeyVOZRXNHHFUQHIL-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
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 IDNot Available
Chemspider ID7549
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlycidyl_methacrylate
METLIN IDNot Available
PubChem Compound7837
PDB IDNot Available
ChEBI ID132844
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1248431
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 ]