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Showing metabocard for Butyl acrylate (HMDB0249474)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:59:13 UTC
Update Date2021-09-26 23:00:24 UTC
HMDB IDHMDB0249474
Secondary Accession NumbersNone
Metabolite Identification
Common NameButyl acrylate
Descriptionbutyl acrylate 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). butyl acrylate is an extremely weak basic (essentially neutral) compound (based on its pKa). An acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butyl acrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butyl 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 HMDB0249474 (Butyl acrylate)

  Mrv1572004191601132D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   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
    1.6204    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
   -0.5230    1.1270    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
    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0249474 (Butyl acrylate)

HMDB0249474
     RDKit          3D
Butyl acrylate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.2526    0.1536    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.7506    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.3362   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    0.9005   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -1.2246   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -0.8846   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -0.0811    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    0.2051   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    1.0029    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    1.2103    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.1035    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.8040    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.2707   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.8193   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.9095    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.6169    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.6883   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -0.7603   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    2.0525    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.0573   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.4718    1.4088 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
  8  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
  7 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 HMDB0249474 (Butyl acrylate)

  Mrv1572004191601132D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   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
    1.6204    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
   -0.5230    1.1270    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
    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249474

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3

> <INCHI_KEY>
CQEYYJKEWSMYFG-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.171

> <EXACT_MASS>
128.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.577917697407239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl prop-2-enoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.2360736966666668

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.780267570114586

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.9341

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl acrylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249474 (Butyl acrylate)

HMDB0249474
     RDKit          3D
Butyl acrylate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.2526    0.1536    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.7506    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.3362   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    0.9005   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -1.2246   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -0.8846   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -0.0811    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    0.2051   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    1.0029    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    1.2103    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.1035    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.8040    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.2707   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.8193   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.9095    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.6169    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.6883   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -0.7603   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    2.0525    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.0573   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.4718    1.4088 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
  8  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
  7 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 HMDB0249474 (Butyl acrylate)

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      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   1.334   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       1.691   2.104   0.000  0.00  0.00           C+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    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6                                                       
CONECT    6    5    9                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0249474 (Butyl acrylate)

COMPND    HMDB0249474
HETATM    1  C1  UNL     1       4.253   0.154   0.695  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.348  -0.751   0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.029  -0.336  -0.086  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.733   0.901  -0.171  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.040  -1.225  -0.444  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.241  -0.885  -0.885  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.032  -0.081   0.126  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.392   0.205  -0.503  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.255   1.003   0.430  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.033   1.210   0.634  1.00  0.00           H  
HETATM   11  H2  UNL     1       5.245  -0.104   1.037  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.566  -1.804   0.427  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.227  -0.271  -1.824  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.775  -1.819  -1.152  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.560   0.910   0.281  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.213  -0.617   1.065  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.205   0.688  -1.466  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.903  -0.760  -0.692  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.907   2.052   0.538  1.00  0.00           H  
HETATM   20  H11 UNL     1      -4.273   1.057  -0.025  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.263   0.472   1.409  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   15   16
CONECT    8    9   17   18
CONECT    9   19   20   21
END
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SMILES for HMDB0249474 (Butyl acrylate)

CCCCOC(=O)C=C
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INCHI for HMDB0249474 (Butyl acrylate)

InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Acrylic acid butyl esterChEBI
N-Butyl acrylateChEBI
N-Butyl propenoateChEBI
Acrylate butyl esterGenerator
N-Butyl acrylic acidGenerator
N-Butyl propenoic acidGenerator
Butyl acrylic acidGenerator
Butyl-(2,3-14C)-acrylateMeSH
Butyl prop-2-enoic acidGenerator
Butyl acrylateMeSH
Chemical FormulaC7H12O2
Average Molecular Weight128.171
Monoisotopic Molecular Weight128.083729626
IUPAC Namebutyl prop-2-enoate
Traditional Namebutyl acrylate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)C=C
InChI Identifier
InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChI KeyCQEYYJKEWSMYFG-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 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 IDNot Available
KEGG Compound IDC10921
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButyl acrylate
METLIN IDNot Available
PubChem Compound8846
PDB IDNot Available
ChEBI ID3245
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 ]