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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:56:10 UTC

Update Date

2021-09-26 23:03:38 UTC

HMDB ID

HMDB0251570

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dodecyl methacrylate

Description

Dodecyl methacrylate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on Dodecyl methacrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dodecyl methacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dodecyl methacrylate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251570
     RDKit          3D
Dodecyl methacrylate
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5220   -1.0866    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -0.5842    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.2455    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.3526    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.1271    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -0.6638   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.4910   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    0.9594   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.1940   -3.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.4545   -2.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    0.8780   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.0940   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.5871    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.1156    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    0.4599    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.1264    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936    0.1162    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896   -0.5114    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302   -1.3466   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -1.2515    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.8742    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -0.7604    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.4290    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -1.1042   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.8483   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.3624   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    1.5274   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    2.2853   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.8226   -4.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.6327   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    0.6113   -3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    1.9610   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.6699   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.9699   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.2757   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.6626    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.3291    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -1.2090    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    0.0881   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.5522    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.2927    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    0.4467    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.1768    2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -0.3907    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822    1.1959    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6467   -0.6861    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    0.1649    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5555   -1.4742    2.7976 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 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

  Mrv1572004191602542D          

 18 17  0  0  0  0            999 V2000
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251570

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3

> <INCHI_KEY>
GMSCBRSQMRDRCD-UHFFFAOYSA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.414

> <EXACT_MASS>
254.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.565832016207196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.188173506000002

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832341100289222

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.09919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl methacrylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251570
     RDKit          3D
Dodecyl methacrylate
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5220   -1.0866    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -0.5842    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.2455    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.3526    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.1271    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -0.6638   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.4910   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    0.9594   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.1940   -3.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.4545   -2.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    0.8780   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.0940   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.5871    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.1156    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    0.4599    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.1264    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936    0.1162    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896   -0.5114    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302   -1.3466   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -1.2515    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.8742    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -0.7604    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.4290    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -1.1042   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.8483   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.3624   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    1.5274   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    2.2853   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.8226   -4.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.6327   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    0.6113   -3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    1.9610   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.6699   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.9699   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.2757   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.6626    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.3291    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -1.2090    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    0.0881   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.5522    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.2927    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    0.4467    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.1768    2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -0.3907    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822    1.1959    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6467   -0.6861    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    0.1649    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5555   -1.4742    2.7976 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 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

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     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.454   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.214   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.120   7.438   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.120   8.978   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15    2    3   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0251570
HETATM    1  C1  UNL     1       6.522  -1.087   0.382  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.433  -0.584   0.915  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.348  -0.245   2.347  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.272  -0.353   0.069  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.199   0.127   0.523  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.339  -0.664  -1.268  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.305  -0.491  -2.198  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.944   0.959  -2.316  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.865   1.194  -3.311  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.620   0.454  -2.930  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.092   0.878  -1.575  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.187   0.094  -1.242  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.627   0.587   0.118  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.899  -0.116   0.575  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.232   0.460   1.933  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.472  -0.126   2.541  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.694   0.116   1.660  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.890  -0.511   2.361  1.00  0.00           C  
HETATM   19  H1  UNL     1       6.630  -1.347  -0.647  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.375  -1.251   1.026  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.479   0.874   2.417  1.00  0.00           H  
HETATM   22  H4  UNL     1       6.122  -0.760   2.963  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.314  -0.429   2.753  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.430  -1.104  -1.891  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.658  -0.848  -3.201  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.696   1.362  -1.321  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.877   1.527  -2.645  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.653   2.285  -3.327  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.200   0.823  -4.303  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.827  -0.633  -2.975  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.164   0.611  -3.723  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.084   1.961  -1.597  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.873   0.670  -0.823  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.889  -0.970  -1.142  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.967   0.276  -1.979  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.834   1.663   0.050  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.844   0.329   0.866  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.772  -1.209   0.627  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.737   0.088  -0.116  1.00  0.00           H  
HETATM   40  H22 UNL     1      -3.401   1.552   1.822  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.373   0.293   2.581  1.00  0.00           H  
HETATM   42  H24 UNL     1      -4.667   0.447   3.479  1.00  0.00           H  
HETATM   43  H25 UNL     1      -4.387  -1.177   2.831  1.00  0.00           H  
HETATM   44  H26 UNL     1      -5.536  -0.391   0.706  1.00  0.00           H  
HETATM   45  H27 UNL     1      -5.882   1.196   1.526  1.00  0.00           H  
HETATM   46  H28 UNL     1      -7.647  -0.686   1.545  1.00  0.00           H  
HETATM   47  H29 UNL     1      -7.333   0.165   3.120  1.00  0.00           H  
HETATM   48  H30 UNL     1      -6.556  -1.474   2.798  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3    4
CONECT    3   21   22   23
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   46   47   48
END

HMDB0251570
     RDKit          3D
Dodecyl methacrylate
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.5220   -1.0866    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -0.5842    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.2455    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.3526    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986    0.1271    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -0.6638   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.4910   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    0.9594   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.1940   -3.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.4545   -2.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    0.8780   -1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    0.0940   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.5871    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.1156    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    0.4599    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.1264    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6936    0.1162    1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896   -0.5114    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302   -1.3466   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -1.2515    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    0.8742    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -0.7604    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.4290    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -1.1042   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.8483   -3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.3624   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    1.5274   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    2.2853   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.8226   -4.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.6327   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    0.6113   -3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    1.9610   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.6699   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.9699   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.2757   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.6626    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.3291    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -1.2090    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    0.0881   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.5522    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.2927    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    0.4467    3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.1768    2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -0.3907    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822    1.1959    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6467   -0.6861    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    0.1649    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5555   -1.4742    2.7976 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 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dodecyl methacrylic acid	Generator
DMA, methacrylate	MeSH
Lauryl methacrylate	MeSH
Dodecyl methacrylate	MeSH
Dodecyl 2-methylprop-2-enoic acid	Generator

Chemical Formula

C₁₆H₃₀O₂

Average Molecular Weight

254.414

Monoisotopic Molecular Weight

254.224580206

IUPAC Name

dodecyl 2-methylprop-2-enoate

Traditional Name

dodecyl methacrylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOC(=O)C(C)=C

InChI Identifier

InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3

InChI Key

GMSCBRSQMRDRCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.32	ALOGPS
logP	6.19	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	77.1 m³·mol⁻¹	ChemAxon
Polarizability	33.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.927	30932474
DeepCCS	[M-H]-	165.907	30932474
DeepCCS	[M-2H]-	203.406	30932474
DeepCCS	[M+Na]+	179.081	30932474
AllCCS	[M+H]+	170.8	32859911
AllCCS	[M+H-H2O]+	167.7	32859911
AllCCS	[M+NH4]+	173.7	32859911
AllCCS	[M+Na]+	174.5	32859911
AllCCS	[M-H]-	170.1	32859911
AllCCS	[M+Na-2H]-	171.4	32859911
AllCCS	[M+HCOO]-	172.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecyl methacrylate	CCCCCCCCCCCCOC(=O)C(C)=C	2109.2	Standard polar	33892256
Dodecyl methacrylate	CCCCCCCCCCCCOC(=O)C(C)=C	1745.2	Standard non polar	33892256
Dodecyl methacrylate	CCCCCCCCCCCCOC(=O)C(C)=C	1800.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl methacrylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9400000000-6e13a3c95b80708b9333	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecyl methacrylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 10V, Positive-QTOF	splash10-0a4i-0390000000-28c05be1855d877a3dd0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 20V, Positive-QTOF	splash10-014i-5920000000-2689a6a46cbd59aa6039	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 40V, Positive-QTOF	splash10-052f-9300000000-a30f46e97170e8bf2169	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 10V, Negative-QTOF	splash10-0udi-1190000000-ba22464b23d7b73b4832	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 20V, Negative-QTOF	splash10-000i-9130000000-c70d7bd7098103100550	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 40V, Negative-QTOF	splash10-000i-9100000000-d8771f075c48ac22ca56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 10V, Positive-QTOF	splash10-0api-9330000000-34c758e86abaa5476807	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 20V, Positive-QTOF	splash10-015c-9100000000-4f009c7574444e8c654e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 40V, Positive-QTOF	splash10-052f-9000000000-d827569ec193a080e341	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 10V, Negative-QTOF	splash10-0udr-6090000000-35df36e955a05ed778fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 20V, Negative-QTOF	splash10-000i-9010000000-9ca79909fc62d429d667	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecyl methacrylate 40V, Negative-QTOF	splash10-000f-9100000000-52e34de49ea9dbb99f4e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8906

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Dodecyl methacrylate (HMDB0251570)

MOL for HMDB0251570 (Dodecyl methacrylate)

3D MOL for HMDB0251570 (Dodecyl methacrylate)

3D SDF for HMDB0251570 (Dodecyl methacrylate)

3D-SDF for HMDB0251570 (Dodecyl methacrylate)

PDB for HMDB0251570 (Dodecyl methacrylate)

3D PDB for HMDB0251570 (Dodecyl methacrylate)

SMILES for HMDB0251570 (Dodecyl methacrylate)

INCHI for HMDB0251570 (Dodecyl methacrylate)

Structure for HMDB0251570 (Dodecyl methacrylate)

3D Structure for HMDB0251570 (Dodecyl methacrylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra