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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:46:49 UTC

Update Date

2021-09-26 23:00:01 UTC

HMDB ID

HMDB0249275

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bisphenol A dimethacrylate

Description

Bisphenol A dimethacrylate, also known as bis-dma, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Bisphenol A dimethacrylate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Bisphenol A dimethacrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bisphenol a dimethacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bisphenol A dimethacrylate 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

  Mrv1652309112105472D          

 27 28  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0249275
     RDKit          3D
Bisphenol A dimethacrylate
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.2276   -2.5316    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369   -1.2960    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -0.5887    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -0.6318    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.5449   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -1.2536    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -0.5644    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.6253   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.0530   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.8282   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.5526   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.6465   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.9894   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.8906   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -0.3363   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.9253   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.3032    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -0.8848    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.6368    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    0.1292   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -1.2108    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -2.0298    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4864   -0.8745   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    0.9171    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    1.4880    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    0.8899    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.2021    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   -3.0584    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -3.0362    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.2297    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739   -0.0929   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.2469    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.2294   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.0051   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.9544   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    2.4674   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    0.6849   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    2.9967    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    3.4603   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    3.5409   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.8014   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.8831   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2330   -2.4555    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.2813    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012   -1.0376    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.4609   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244    0.2033   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    1.3888    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.4640    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4755    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.2497    2.0383 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 21 23  1  0
 17 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  2  0
 27  7  1  0
 25 14  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

  Mrv1652309112105472D          

 27 28  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249275

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC(=O)C(C)=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3

> <INCHI_KEY>
QUZSUMLPWDHKCJ-UHFFFAOYSA-N

> <FORMULA>
C23H24O4

> <MOLECULAR_WEIGHT>
364.441

> <EXACT_MASS>
364.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65743685917733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{4-[(2-methylprop-2-enoyl)oxy]phenyl}propan-2-yl)phenyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.636981667333334

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.659727968381421

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
115.5877

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A dimethacrylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249275
     RDKit          3D
Bisphenol A dimethacrylate
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.2276   -2.5316    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369   -1.2960    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -0.5887    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -0.6318    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.5449   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -1.2536    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -0.5644    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.6253   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.0530   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.8282   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.5526   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.6465   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.9894   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.8906   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -0.3363   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.9253   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.3032    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -0.8848    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.6368    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    0.1292   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -1.2108    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -2.0298    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4864   -0.8745   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    0.9171    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    1.4880    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    0.8899    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.2021    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   -3.0584    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -3.0362    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.2297    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739   -0.0929   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.2469    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.2294   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.0051   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.9544   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    2.4674   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    0.6849   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    2.9967    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    3.4603   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    3.5409   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.8014   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.8831   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2330   -2.4555    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.2813    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012   -1.0376    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.4609   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244    0.2033   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    1.3888    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.4640    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4755    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.2497    2.0383 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 21 23  1  0
 17 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  2  0
 27  7  1  0
 25 14  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0249275
HETATM    1  C1  UNL     1       7.228  -2.532   1.188  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.237  -1.296   0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.529  -0.589   0.587  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.997  -0.632   0.367  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.054   0.545  -0.066  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.760  -1.254   0.484  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.595  -0.564   0.119  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.095  -0.625  -1.163  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.949   0.053  -1.523  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.246   0.828  -0.613  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.019   1.553  -0.995  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.074   1.646  -2.532  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.002   2.989  -0.521  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.211   0.891  -0.542  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.634  -0.336  -1.026  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.801  -0.925  -0.571  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.580  -0.303   0.384  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.769  -0.885   0.859  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.989  -0.637   0.254  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.989   0.129  -0.738  1.00  0.00           O  
HETATM   21  C17 UNL     1      -7.239  -1.211   0.705  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.318  -2.030   1.747  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.486  -0.874  -0.021  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.182   0.917   0.882  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.007   1.488   0.409  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.745   0.890   0.668  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.906   0.202   1.032  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.268  -3.058   1.295  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.143  -3.036   1.462  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.391  -1.230   0.772  1.00  0.00           H  
HETATM   31  H4  UNL     1       8.574  -0.093  -0.419  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.581   0.247   1.332  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.634  -1.229  -1.891  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.565  -0.005  -2.540  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.952   1.954  -2.871  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.755   2.467  -2.776  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.309   0.685  -2.983  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.218   2.997   0.564  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.961   3.460  -0.770  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.773   3.541  -1.102  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.005  -0.801  -1.773  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.102  -1.883  -0.970  1.00  0.00           H  
HETATM   43  H16 UNL     1      -8.233  -2.456   2.085  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.409  -2.281   2.285  1.00  0.00           H  
HETATM   45  H18 UNL     1      -9.401  -1.038   0.581  1.00  0.00           H  
HETATM   46  H19 UNL     1      -8.587  -1.461  -0.961  1.00  0.00           H  
HETATM   47  H20 UNL     1      -8.424   0.203  -0.350  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.802   1.389   1.627  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.725   2.464   0.833  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.238   1.476   1.416  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.300   0.250   2.038  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3    4
CONECT    3   30   31   32
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   27
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   26
CONECT   11   12   13   14
CONECT   12   35   36   37
CONECT   13   38   39   40
CONECT   14   15   15   25
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   24
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   23
CONECT   22   43   44
CONECT   23   45   46   47
CONECT   24   25   25   48
CONECT   25   49
CONECT   26   27   27   50
CONECT   27   51
END

HMDB0249275
     RDKit          3D
Bisphenol A dimethacrylate
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.2276   -2.5316    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369   -1.2960    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -0.5887    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -0.6318    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.5449   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -1.2536    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -0.5644    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.6253   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.0530   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.8282   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.5526   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.6465   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.9894   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.8906   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -0.3363   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.9253   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -0.3032    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -0.8848    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.6368    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    0.1292   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393   -1.2108    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -2.0298    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4864   -0.8745   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    0.9171    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    1.4880    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    0.8899    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.2021    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   -3.0584    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -3.0362    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.2297    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739   -0.0929   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.2469    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.2294   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.0051   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.9544   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    2.4674   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    0.6849   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    2.9967    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    3.4603   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    3.5409   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.8014   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.8831   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2330   -2.4555    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -2.2813    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012   -1.0376    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.4609   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244    0.2033   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    1.3888    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    2.4640    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4755    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.2497    2.0383 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  2  0
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 19 21  1  0
 21 22  2  3
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 17 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  2  0
 27  7  1  0
 25 14  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
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 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Di(4-methacryloxyphenyl)propane	ChEBI
4,4'-Isopropylidenediphenol dimethacrylate	ChEBI
4,4'-Isopropylidenediphenol dimethacrylic acid	Generator
Bisphenol a dimethacrylic acid	Generator
Bis-dma	HMDB

Chemical Formula

C₂₃H₂₄O₄

Average Molecular Weight

364.441

Monoisotopic Molecular Weight

364.167459253

IUPAC Name

4-(2-{4-[(2-methylprop-2-enoyl)oxy]phenyl}propan-2-yl)phenyl 2-methylprop-2-enoate

Traditional Name

bisphenol A dimethacrylate

CAS Registry Number

Not Available

SMILES

CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC(=O)C(C)=C)C=C1

InChI Identifier

InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3

InChI Key

QUZSUMLPWDHKCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenol ester
Phenylpropane
Phenoxy compound
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

enoate ester (CHEBI:34579 )
bisphenol (CHEBI:34579 )

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	5.82	ALOGPS
logP	6.64	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.59 m³·mol⁻¹	ChemAxon
Polarizability	40.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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]+	190.072	30932474
DeepCCS	[M-H]-	187.714	30932474
DeepCCS	[M-2H]-	221.796	30932474
DeepCCS	[M+Na]+	196.946	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.5	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bisphenol A dimethacrylate	CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC(=O)C(C)=C)C=C1	3557.1	Standard polar	33892256
Bisphenol A dimethacrylate	CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC(=O)C(C)=C)C=C1	2679.6	Standard non polar	33892256
Bisphenol A dimethacrylate	CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC(=O)C(C)=C)C=C1	2512.7	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 - Bisphenol A dimethacrylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9081000000-3c9a48e51c95bd468b15	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bisphenol A dimethacrylate 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 - Bisphenol A dimethacrylate 10V, Positive-QTOF	splash10-014i-0029000000-e8bb69b36ccf37e7b1e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol A dimethacrylate 20V, Positive-QTOF	splash10-0006-9021000000-f0695a3ecc2025355ff6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol A dimethacrylate 40V, Positive-QTOF	splash10-0udu-5590000000-5af129f1ef90e8d8288f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol A dimethacrylate 10V, Negative-QTOF	splash10-03di-0019000000-4056acd1a789b526f1ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol A dimethacrylate 20V, Negative-QTOF	splash10-01ot-0092000000-131ec3bbe76a751b2049	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bisphenol A dimethacrylate 40V, Negative-QTOF	splash10-004i-0090000000-77e069ebb2bba540e9d0	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

69197

KEGG Compound ID

C14345

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76739

PDB ID

Not Available

ChEBI ID

34579

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 Bisphenol A dimethacrylate (HMDB0249275)

MOL for HMDB0249275 (Bisphenol A dimethacrylate)

3D MOL for HMDB0249275 (Bisphenol A dimethacrylate)

3D SDF for HMDB0249275 (Bisphenol A dimethacrylate)

3D-SDF for HMDB0249275 (Bisphenol A dimethacrylate)

PDB for HMDB0249275 (Bisphenol A dimethacrylate)

3D PDB for HMDB0249275 (Bisphenol A dimethacrylate)

SMILES for HMDB0249275 (Bisphenol A dimethacrylate)

INCHI for HMDB0249275 (Bisphenol A dimethacrylate)

Structure for HMDB0249275 (Bisphenol A dimethacrylate)

3D Structure for HMDB0249275 (Bisphenol A dimethacrylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra