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Showing metabocard for Isobutyl acrylate (HMDB0253609)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:24:23 UTC
Update Date2021-09-26 23:06:56 UTC
HMDB IDHMDB0253609
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsobutyl acrylate
DescriptionMethyl succinate belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH). Based on a literature review very few articles have been published on Methyl succinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isobutyl acrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isobutyl acrylate 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 HMDB0253609 (Isobutyl acrylate)

  Mrv0541 02241223242D          

  9  8  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0253609 (Isobutyl acrylate)

HMDB0253609
     RDKit          3D
Isobutyl acrylate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.1533   -0.6061   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.7520   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.0073    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    0.7535    1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.0983   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.6462    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.4269    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.8100   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.9722    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0530    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.1295   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.4139   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.7250    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.3857    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.1097    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    0.0317   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    1.1236   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.7325   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.9614    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -1.1035    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.7535   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0253609 (Isobutyl acrylate)

  Mrv0541 02241223242D          

  9  8  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253609

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3

> <INCHI_KEY>
CFVWNXQPGQOHRJ-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227572109265818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl prop-2-enoate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.1564778579999997

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7807671484732905

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyl acrylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253609 (Isobutyl acrylate)

HMDB0253609
     RDKit          3D
Isobutyl acrylate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.1533   -0.6061   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.7520   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.0073    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    0.7535    1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.0983   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.6462    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.4269    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.8100   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.9722    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0530    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.1295   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.4139   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.7250    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.3857    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.1097    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    0.0317   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    1.1236   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.7325   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.9614    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -1.1035    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.7535   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0253609 (Isobutyl acrylate)

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       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0253609 (Isobutyl acrylate)

COMPND    HMDB0253609
HETATM    1  C1  UNL     1       4.153  -0.606  -0.195  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.889  -0.752  -0.556  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.843  -0.007   0.165  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.172   0.753   1.109  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.509  -0.098  -0.141  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.440   0.646   0.593  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.848   0.427   0.125  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.056   0.810  -1.313  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.332  -0.972   0.433  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.444   0.053   0.623  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.948  -1.130  -0.693  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.661  -1.414  -1.368  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.199   1.725   0.514  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.419   0.386   1.683  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.493   1.110   0.734  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.776   0.032  -2.029  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.129   1.124  -1.430  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.446   1.732  -1.492  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.447  -0.961   0.278  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.208  -1.103   1.540  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.827  -1.754  -0.127  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   13   14
CONECT    7    8    9   15
CONECT    8   16   17   18
CONECT    9   19   20   21
END
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SMILES for HMDB0253609 (Isobutyl acrylate)

CC(C)COC(=O)C=C
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INCHI for HMDB0253609 (Isobutyl acrylate)

InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl succinic acidGenerator
Chemical FormulaC7H12O2
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
IUPAC Name2-methylpropyl prop-2-enoate
Traditional Nameisobutyl acrylate
CAS Registry NumberNot Available
SMILES
CC(C)COC(=O)C=C
InChI Identifier
InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3
InChI KeyCFVWNXQPGQOHRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acid esters
Alternative Parents
Substituents
  • Acrylic acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid 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 IDNot Available
Chemspider ID7531
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
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 ]