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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:15:17 UTC

Update Date

2021-09-26 22:53:27 UTC

HMDB ID

HMDB0245155

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxydodecyl methacrylate

Description

2-Hydroxydodecyl 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 2-Hydroxydodecyl methacrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxydodecyl methacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxydodecyl 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

HMDB0245155
     RDKit          3D
2-Hydroxydodecyl methacrylate
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.8822   -4.2110   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -3.0779   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.4686    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.4140   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.3224    0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -2.9037   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.2794   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9260   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.8390   -2.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -0.3853   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.2036   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6349   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.7399   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.3144   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    1.3922    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    2.2684    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    2.3712    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.9479    2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    2.9949    4.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -4.7053   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   -4.7113   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.2856    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5092   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986   -3.1388   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -2.9551   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -2.2733    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.1988   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -1.5290   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.3231    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6417   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.2689   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -1.2099   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -1.3375   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.6444   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.3937   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    0.7620   -2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.6494   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    2.2905   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    1.7138    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.3547    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    3.2726    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.8279    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    3.0623    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.3923    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    3.9993    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    2.4008    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    3.8483    4.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    2.0851    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    3.2221    4.4861 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
  8 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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END

  Mrv1652309112100152D          

 19 18  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245155

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O3/c1-4-5-6-7-8-9-10-11-12-15(17)13-19-16(18)14(2)3/h15,17H,2,4-13H2,1,3H3

> <INCHI_KEY>
RDFIICFCNKXLHC-UHFFFAOYSA-N

> <FORMULA>
C16H30O3

> <MOLECULAR_WEIGHT>
270.413

> <EXACT_MASS>
270.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98349653798117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxydodecyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.1132698990000005

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.442908267522384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042471923785709

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
78.4607

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxydodecyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245155
     RDKit          3D
2-Hydroxydodecyl methacrylate
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.8822   -4.2110   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -3.0779   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.4686    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.4140   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.3224    0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -2.9037   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.2794   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9260   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.8390   -2.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -0.3853   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.2036   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6349   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.7399   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.3144   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    1.3922    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    2.2684    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    2.3712    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.9479    2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    2.9949    4.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -4.7053   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   -4.7113   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.2856    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5092   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986   -3.1388   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -2.9551   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -2.2733    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.1988   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -1.5290   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.3231    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6417   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.2689   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -1.2099   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -1.3375   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.6444   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.3937   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    0.7620   -2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.6494   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    2.2905   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    1.7138    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.3547    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    3.2726    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.8279    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    3.0623    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.3923    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    3.9993    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    2.4008    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    3.8483    4.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    2.0851    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    3.2221    4.4861 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
  8 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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      27.197   8.002   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.530  10.312   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.864   6.462   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.529   6.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0245155
HETATM    1  C1  UNL     1       5.882  -4.211  -1.184  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.817  -3.078  -0.530  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.036  -2.469   0.030  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.545  -2.414  -0.352  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.457  -1.322   0.273  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.345  -2.904  -0.839  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.099  -2.279  -0.681  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.984  -0.926  -1.254  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.178  -0.839  -2.611  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.584  -0.385  -0.953  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.513  -1.204  -1.520  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.856  -0.635  -1.171  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.030   0.740  -1.703  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.405   1.314  -1.383  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.663   1.392   0.104  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.650   2.268   0.799  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.877   2.371   2.274  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.221   2.948   2.634  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.318   2.995   4.146  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.017  -4.705  -1.617  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.828  -4.711  -1.319  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.962  -2.286   1.122  1.00  0.00           H  
HETATM   23  H4  UNL     1       7.275  -1.509  -0.485  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.899  -3.139  -0.133  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.372  -2.955  -1.223  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.768  -2.273   0.375  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.651  -0.199  -0.693  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.797  -1.529  -2.911  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.478  -0.323   0.135  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.534   0.642  -1.429  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.496  -2.269  -1.198  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.478  -1.210  -2.653  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.661  -1.337  -1.483  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.905  -0.644  -0.040  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.236   1.394  -1.283  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.913   0.762  -2.803  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.152   0.649  -1.837  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.456   2.291  -1.887  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.698   1.714   0.282  1.00  0.00           H  
HETATM   40  H21 UNL     1      -3.593   0.355   0.498  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.630   3.273   0.337  1.00  0.00           H  
HETATM   42  H23 UNL     1      -1.641   1.828   0.660  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.109   3.062   2.680  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.718   1.392   2.771  1.00  0.00           H  
HETATM   45  H26 UNL     1      -4.292   3.999   2.286  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.062   2.401   2.169  1.00  0.00           H  
HETATM   47  H28 UNL     1      -3.684   3.848   4.486  1.00  0.00           H  
HETATM   48  H29 UNL     1      -3.905   2.085   4.627  1.00  0.00           H  
HETATM   49  H30 UNL     1      -5.348   3.222   4.486  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3    4
CONECT    3   22   23   24
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   25   26
CONECT    8    9   10   27
CONECT    9   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   47   48   49
END

HMDB0245155
     RDKit          3D
2-Hydroxydodecyl methacrylate
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.8822   -4.2110   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -3.0779   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.4686    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.4140   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.3224    0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -2.9037   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.2794   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9260   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.8390   -2.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -0.3853   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.2036   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.6349   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.7399   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.3144   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    1.3922    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    2.2684    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    2.3712    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.9479    2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    2.9949    4.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -4.7053   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   -4.7113   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.2856    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -1.5092   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986   -3.1388   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -2.9551   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -2.2733    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.1988   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -1.5290   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.3231    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6417   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.2689   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -1.2099   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -1.3375   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.6444   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.3937   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    0.7620   -2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.6494   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    2.2905   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    1.7138    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.3547    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    3.2726    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.8279    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    3.0623    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.3923    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    3.9993    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    2.4008    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    3.8483    4.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    2.0851    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    3.2221    4.4861 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
  8 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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxydodecyl methacrylic acid	Generator
2-Hydroxydodecyl 2-methylprop-2-enoic acid	HMDB

Chemical Formula

C₁₆H₃₀O₃

Average Molecular Weight

270.413

Monoisotopic Molecular Weight

270.219494826

IUPAC Name

2-hydroxydodecyl 2-methylprop-2-enoate

Traditional Name

2-hydroxydodecyl 2-methylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(O)COC(=O)C(C)=C

InChI Identifier

InChI=1S/C16H30O3/c1-4-5-6-7-8-9-10-11-12-15(17)13-19-16(18)14(2)3/h15,17H,2,4-13H2,1,3H3

InChI Key

RDFIICFCNKXLHC-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
Fatty alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.92	ALOGPS
logP	5.11	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	78.46 m³·mol⁻¹	ChemAxon
Polarizability	33.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	173.041	30932474
DeepCCS	[M-H]-	169.589	30932474
DeepCCS	[M-2H]-	205.529	30932474
DeepCCS	[M+Na]+	181.761	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	175.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxydodecyl methacrylate	CCCCCCCCCCC(O)COC(=O)C(C)=C	2821.8	Standard polar	33892256
2-Hydroxydodecyl methacrylate	CCCCCCCCCCC(O)COC(=O)C(C)=C	1873.5	Standard non polar	33892256
2-Hydroxydodecyl methacrylate	CCCCCCCCCCC(O)COC(=O)C(C)=C	1940.3	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 - 2-Hydroxydodecyl methacrylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9510000000-fde4bf8b109e358dea21	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecyl methacrylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecyl methacrylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecyl methacrylate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Hydroxydodecyl methacrylate 10V, Positive-QTOF	splash10-00di-6690000000-6e4dd872fcad3df949a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecyl methacrylate 20V, Positive-QTOF	splash10-00r2-9300000000-e29eaa1ddf93cf9bb5f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecyl methacrylate 40V, Positive-QTOF	splash10-052f-9000000000-d96b700920d5cea17a82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecyl methacrylate 10V, Negative-QTOF	splash10-000i-9020000000-9cef3777ffc78ed3778e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecyl methacrylate 20V, Negative-QTOF	splash10-014r-8790000000-9e74e0d076c018f0c22e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecyl methacrylate 40V, Negative-QTOF	splash10-000f-9200000000-eef1ffb0d6d97b0343c8	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

102575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114522

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 2-Hydroxydodecyl methacrylate (HMDB0245155)

MOL for HMDB0245155 (2-Hydroxydodecyl methacrylate)

3D MOL for HMDB0245155 (2-Hydroxydodecyl methacrylate)

3D SDF for HMDB0245155 (2-Hydroxydodecyl methacrylate)

3D-SDF for HMDB0245155 (2-Hydroxydodecyl methacrylate)

PDB for HMDB0245155 (2-Hydroxydodecyl methacrylate)

3D PDB for HMDB0245155 (2-Hydroxydodecyl methacrylate)

SMILES for HMDB0245155 (2-Hydroxydodecyl methacrylate)

INCHI for HMDB0245155 (2-Hydroxydodecyl methacrylate)

Structure for HMDB0245155 (2-Hydroxydodecyl methacrylate)

3D Structure for HMDB0245155 (2-Hydroxydodecyl methacrylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra