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Showing metabocard for Hexyl acrylate (HMDB0253165)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:22:55 UTC
Update Date2021-09-26 23:06:13 UTC
HMDB IDHMDB0253165
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexyl acrylate
DescriptionHexyl 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). Based on a literature review a significant number of articles have been published on Hexyl acrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexyl acrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexyl 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 HMDB0253165 (Hexyl acrylate)

  Mrv1572004191603102D          

 11 10  0  0  0  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   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
    1.8118    1.4289    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
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253165 (Hexyl acrylate)

HMDB0253165
     RDKit          3D
Hexyl acrylate
 27 26  0  0  0  0  0  0  0  0999 V2000
    5.5775   -0.1605   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -0.5364    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.4564    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.6785    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.1415    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    1.1544    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    0.5640    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -0.0578   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.6817   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.3319   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.3189   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778   -0.8453   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    0.8781    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.5807   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.8559   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.6860    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.3937    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -0.1895    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.7912   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.7593   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.5244    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -1.1433   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    1.1325   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.8107    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.1785    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.1464   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.4040   -0.1543 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
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0253165 (Hexyl acrylate)

  Mrv1572004191603102D          

 11 10  0  0  0  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   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
    1.8118    1.4289    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
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253165

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3

> <INCHI_KEY>
LNMQRPPRQDGUDR-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.731484908651147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl prop-2-enoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.125211026666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.780267855054448

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.136100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl acrylate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253165 (Hexyl acrylate)

HMDB0253165
     RDKit          3D
Hexyl acrylate
 27 26  0  0  0  0  0  0  0  0999 V2000
    5.5775   -0.1605   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -0.5364    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.4564    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.6785    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.1415    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    1.1544    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    0.5640    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -0.0578   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.6817   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.3319   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.3189   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778   -0.8453   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    0.8781    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.5807   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.8559   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.6860    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.3937    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -0.1895    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.7912   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.7593   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.5244    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -1.1433   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    1.1325   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.8107    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.1785    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.1464   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.4040   -0.1543 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
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0253165 (Hexyl 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      -7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.382   2.667   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      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.048   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0253165 (Hexyl acrylate)

COMPND    HMDB0253165
HETATM    1  C1  UNL     1       5.577  -0.161  -0.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.319  -0.536   0.054  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.292   0.456   0.354  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.592   1.679   0.532  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.953   0.142   0.461  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.988   1.154   0.756  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.403   0.564   0.821  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.726  -0.058  -0.514  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.085  -0.682  -0.573  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.168   0.332  -0.308  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.545  -0.319  -0.373  1.00  0.00           C  
HETATM   12  H1  UNL     1       6.378  -0.845  -0.250  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.820   0.878   0.121  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.094  -1.581  -0.102  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.007   1.856  -0.103  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.261   1.686   1.685  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.122   1.394   0.979  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.505  -0.190   1.617  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.690   0.791  -1.259  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.060  -0.759  -0.855  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.124  -1.524   0.158  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.233  -1.143  -1.567  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.100   1.132  -1.071  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.043   0.811   0.679  1.00  0.00           H  
HETATM   25  H14 UNL     1      -5.226   0.178   0.349  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.927  -0.146  -1.401  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.444  -1.404  -0.154  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0253165 (Hexyl acrylate)

CCCCCCOC(=O)C=C
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INCHI for HMDB0253165 (Hexyl acrylate)

InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexyl acrylic acidGenerator
Hexyl acrylateMeSH
Chemical FormulaC9H16O2
Average Molecular Weight156.225
Monoisotopic Molecular Weight156.115029755
IUPAC Namehexyl prop-2-enoate
Traditional Namehexyl acrylate
CAS Registry NumberNot Available
SMILES
CCCCCCOC(=O)C=C
InChI Identifier
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
InChI KeyLNMQRPPRQDGUDR-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 ID16338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17259
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 ]