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Showing metabocard for 2-Ethylhexyl acrylate (HMDB0245119)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:13:21 UTC
Update Date2021-09-26 22:53:23 UTC
HMDB IDHMDB0245119
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethylhexyl acrylate
Description2-ETHYLHEXYL ACRYLATE, also known as 2-ethylhexyl acrylic acid, 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 2-ETHYLHEXYL ACRYLATE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethylhexyl acrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethylhexyl 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245119 (2-Ethylhexyl acrylate)

  Mrv1572004191604362D          

 13 12  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
   -0.3316    0.1914    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
   -1.0461    0.6039    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
   -0.3316    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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245119 (2-Ethylhexyl acrylate)

HMDB0245119
     RDKit          3D
2-Ethylhexyl acrylate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.3229    1.0665   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    0.9649   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    0.0372   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.6677   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.1294   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.0306   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.9179    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -1.8501   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -3.2907   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.5204    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    0.6695    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    2.1465    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    2.3451    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    1.7394   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.4735   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    1.5432    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -2.0687   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.7887   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.1924    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.5810   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -1.8022    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -3.9466   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -3.5652   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -3.4653    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.1150    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.8921   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.1239    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    0.3388    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.3748   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    2.7402    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.7670    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    3.4440    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.9945    2.9565 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END
Download

3D SDF for HMDB0245119 (2-Ethylhexyl acrylate)

  Mrv1572004191604362D          

 13 12  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
   -0.3316    0.1914    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
   -1.0461    0.6039    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
   -0.3316    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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245119

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3

> <INCHI_KEY>
GOXQRTZXKQZDDN-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.380430308800847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl prop-2-enoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.934752518

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7808030552100265

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.20870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl acrylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245119 (2-Ethylhexyl acrylate)

HMDB0245119
     RDKit          3D
2-Ethylhexyl acrylate
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.3229    1.0665   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    0.9649   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    0.0372   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.6677   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.1294   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.0306   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.9179    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -1.8501   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -3.2907   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.5204    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    0.6695    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    2.1465    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    2.3451    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    1.7394   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.4735   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    1.5432    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -2.0687   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.7887   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.1924    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.5810   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -1.8022    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -3.9466   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -3.5652   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -3.4653    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.1150    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.8921   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.1239    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    0.3388    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.3748   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    2.7402    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.7670    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    3.4440    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.9945    2.9565 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END
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PDB for HMDB0245119 (2-Ethylhexyl 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      -0.619   0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.953   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.048   4.977   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2   10                                                       
CONECT    6    3   11                                                       
CONECT    7    4    8                                                       
CONECT    8    7   10                                                       
CONECT    9   10   13                                                       
CONECT   10    5    8    9                                                  
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0245119 (2-Ethylhexyl acrylate)

COMPND    HMDB0245119
HETATM    1  C1  UNL     1       5.323   1.067  -1.199  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.191   0.965  -0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.182   0.037  -1.033  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.369  -0.668  -2.062  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.952  -0.129  -0.396  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.963  -1.031  -0.863  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.211  -0.918   0.092  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.335  -1.850  -0.321  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.874  -3.291  -0.328  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.667   0.520   0.110  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.821   0.670   1.042  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.221   2.146   1.013  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.396   2.345   1.949  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.099   1.739  -0.876  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.494   0.473  -2.074  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.976   1.543   0.340  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.355  -2.069  -0.909  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.621  -0.789  -1.890  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.074  -1.192   1.126  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.755  -1.581  -1.307  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.162  -1.802   0.414  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.751  -3.947  -0.148  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.496  -3.565  -1.341  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.139  -3.465   0.472  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.192   1.115   0.514  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.910   0.892  -0.912  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.717   0.124   0.645  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.536   0.339   2.044  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.496   2.375  -0.033  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.343   2.740   1.284  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.240   1.767   1.527  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.609   3.444   1.967  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.111   1.995   2.957  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8   10   19
CONECT    8    9   20   21
CONECT    9   22   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   31   32   33
END
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SMILES for HMDB0245119 (2-Ethylhexyl acrylate)

CCCCC(CC)COC(=O)C=C
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INCHI for HMDB0245119 (2-Ethylhexyl acrylate)

InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-ETHYLHEXYL acrylic acidGenerator
Acrylic acid 2-ethylhexyl esterMeSH
2-Ethylhexyl acrylateMeSH
2-Ethylhexyl prop-2-enoic acidGenerator
Chemical FormulaC11H20O2
Average Molecular Weight184.279
Monoisotopic Molecular Weight184.146329884
IUPAC Name2-ethylhexyl prop-2-enoate
Traditional Name2-ethylhexyl acrylate
CAS Registry NumberNot Available
SMILES
CCCCC(CC)COC(=O)C=C
InChI Identifier
InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
InChI KeyGOXQRTZXKQZDDN-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 ID7354
KEGG Compound IDC19420
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7636
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1134431
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 ]