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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:48:56 UTC

Update Date

2021-09-26 23:08:30 UTC

HMDB ID

HMDB0254481

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mesotrione

Description

mesotrione, also known as tenacity, belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione. An aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. mesotrione is an extremely weak basic (essentially neutral) compound (based on its pKa). mesotrione is a potentially toxic compound. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mesotrione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mesotrione 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

175967
  Mrv0541 09271209212D          

 36 37  0  0  0  0            999 V2000
    3.7934   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    1.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END

HMDB0254481
     RDKit          3D
Mesotrione
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.1338   -0.7534   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.3100    0.0536 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4314   -2.8196    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -0.9032    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.6153    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -1.3045   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -0.7815    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.4700    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.9068    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.9155    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.1394    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    0.0982   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.6569   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.6303   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -0.5814   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6299   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.6756    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    1.1468    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.1279    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    2.3920    1.7486 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4155    2.6903    2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    3.3427    1.5391 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7964    0.5850    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -0.3884   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.6068   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    0.0892   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.2651   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.3758   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.8857    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.6779   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -0.2294   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -1.4800   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280   -0.5842   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    1.5253   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    0.6555    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    1.1453    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23  5  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 23 36  1  0
M  CHG  2  20   1  22  -1
M  END

175967
  Mrv0541 09271209212D          

 36 37  0  0  0  0            999 V2000
    3.7934   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    1.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
HMDB0254481

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C(=C([H])C(=C1C(=O)C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O)[N+]([O-])=O)S(=O)(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

> <INCHI_KEY>
KPUREKXXPHOJQT-UHFFFAOYSA-N

> <FORMULA>
C14H13NO7S

> <MOLECULAR_WEIGHT>
339.321

> <EXACT_MASS>
339.041272465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.848519665937506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methanesulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.0901215613333335

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.64944286427062

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3690247888442326

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3113832717091825

> <JCHEM_POLAR_SURFACE_AREA>
131.17

> <JCHEM_REFRACTIVITY>
80.37770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenacity

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254481
     RDKit          3D
Mesotrione
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.1338   -0.7534   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.3100    0.0536 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4314   -2.8196    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -0.9032    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.6153    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -1.3045   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -0.7815    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.4700    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.9068    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.9155    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.1394    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    0.0982   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.6569   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.6303   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -0.5814   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6299   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.6756    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    1.1468    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.1279    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    2.3920    1.7486 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4155    2.6903    2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    3.3427    1.5391 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7964    0.5850    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -0.3884   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.6068   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    0.0892   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.2651   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.3758   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.8857    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.6779   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -0.2294   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -1.4800   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280   -0.5842   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    1.5253   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    0.6555    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    1.1453    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23  5  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 23 36  1  0
M  CHG  2  20   1  22  -1
M  END

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 175967                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  S   UNK     0       7.081  -3.850   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       9.748   0.770   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081   5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.747   3.080   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.541  -3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.621  -3.850   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.414   2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.414   0.770   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0       8.415   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.082   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.748   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081  -5.390   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       8.415   2.125   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      12.022   4.454   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      11.409   5.517   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      11.409   2.183   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      12.022   3.246   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      10.362   6.122   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.135   6.122   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.242   0.477   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.920  -2.017   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.242  -2.017   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.126  -5.390   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.081  -6.345   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.036  -5.390   0.000  0.00  0.00           H+0
CONECT    1    5    6   19   23                                             
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    9                                                            
CONECT    8    9                                                            
CONECT    9    7    8   18                                                  
CONECT   10   14   15   16   24                                             
CONECT   11   12   13   25   26                                             
CONECT   12   11   14   27   28                                             
CONECT   13   11   15   29   30                                             
CONECT   14    2   10   12                                                  
CONECT   15    3   10   13                                                  
CONECT   16    4   10   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18    9   17   21                                                  
CONECT   19    1   21   22                                                  
CONECT   20   17   22   31                                                  
CONECT   21   18   19   32                                                  
CONECT   22   19   20   33                                                  
CONECT   23    1   34   35   36                                             
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   13                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   23                                                            
CONECT   36   23                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0254481
HETATM    1  C1  UNL     1      -5.134  -0.753  -1.534  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.546  -1.310   0.054  1.00  0.00           S  
HETATM    3  O1  UNL     1      -4.431  -2.820   0.065  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.511  -0.903   1.099  1.00  0.00           O  
HETATM    5  C2  UNL     1      -2.949  -0.615   0.312  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.826  -1.305  -0.105  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.571  -0.782   0.087  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.387   0.470   0.712  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.975   0.907   0.937  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.275   1.916   1.586  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.130   0.139   0.379  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.134   0.098  -1.102  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.268   0.657  -1.718  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.205  -0.630  -1.820  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.517  -0.581  -1.062  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.582   0.630  -0.154  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.440   0.676   0.797  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.565   1.147   1.913  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.520   1.128   1.111  1.00  0.00           C  
HETATM   20  N1  UNL     1      -1.509   2.392   1.749  1.00  0.00           N1+
HETATM   21  O6  UNL     1      -2.415   2.690   2.592  1.00  0.00           O  
HETATM   22  O7  UNL     1      -0.584   3.343   1.539  1.00  0.00           O1-
HETATM   23  C14 UNL     1      -2.796   0.585   0.912  1.00  0.00           C  
HETATM   24  H1  UNL     1      -6.174  -0.388  -1.439  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.109  -1.607  -2.257  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.507   0.089  -1.909  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.000  -2.265  -0.583  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.255  -1.376  -0.256  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.064  -0.886   0.807  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.861  -1.678  -1.930  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.358  -0.229  -2.822  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.556  -1.480  -0.417  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.328  -0.584  -1.787  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.598   1.525  -0.820  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.538   0.656   0.405  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.678   1.145   1.249  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   23
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   19
CONECT    9   10   10   11
CONECT   11   12   17   29
CONECT   12   13   13   14
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17   34   35
CONECT   17   18   18
CONECT   19   20   23   23
CONECT   20   21   21   22
CONECT   23   36
END

HMDB0254481
     RDKit          3D
Mesotrione
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.1338   -0.7534   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.3100    0.0536 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.4314   -2.8196    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -0.9032    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -0.6153    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -1.3045   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -0.7815    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.4700    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.9068    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.9155    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.1394    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    0.0982   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.6569   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.6303   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -0.5814   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6299   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.6756    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    1.1468    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.1279    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    2.3920    1.7486 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4155    2.6903    2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    3.3427    1.5391 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7964    0.5850    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -0.3884   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.6068   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    0.0892   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.2651   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.3758   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.8857    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.6779   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -0.2294   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -1.4800   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280   -0.5842   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    1.5253   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    0.6555    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    1.1453    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23  5  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 23 36  1  0
M  CHG  2  20   1  22  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione	ChEBI
2-(2'-Nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione	ChEBI
2-(4-Methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione	ChEBI
2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione	ChEBI
Tenacity	ChEBI
2-(2'-Nitro-4'-methylsulphonylbenzoyl)cyclohexane-1,3-dione	Generator
2-(4-Methylsulfonyl-2-nitrobenzoyl)-1,3-cyclohexanedione	Generator
2-[4-(Methylsulphonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione	Generator
Callisto herbicide	MeSH
2-(4-Methanesulphonyl-2-nitrobenzoyl)cyclohexane-1,3-dione	Generator

Chemical Formula

C₁₄H₁₃NO₇S

Average Molecular Weight

339.321

Monoisotopic Molecular Weight

339.041272465

IUPAC Name

2-(4-methanesulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

Traditional Name

tenacity

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C(=C1C(=O)C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O)[N+]([O-])=O)S(=O)(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChI Key

KPUREKXXPHOJQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Benzoylcyclohexane-1,3-diones

Alternative Parents

Substituents

Benzoylcyclohexane-1,3-dione
Nitrobenzene
Benzenesulfonyl group
Aryl alkyl ketone
Nitroaromatic compound
Benzoyl
1,3-diketone
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Sulfone
Sulfonyl
Organic nitro compound
Cyclic ketone
C-nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:38321 )
sulfone (CHEBI:38321 )
aromatic ketone (CHEBI:38321 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0254481)
Extracellular (HMDB: HMDB0254481)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Herbicide (HMDB: HMDB0254481)

Biological role

Modulator

Inhibitor

EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor (HMDB: HMDB0254481)

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	1.21	ALOGPS
logP	1.09	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.37	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.38 m³·mol⁻¹	ChemAxon
Polarizability	30.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	179.109	30932474
DeepCCS	[M-H]-	177.047	30932474
DeepCCS	[M-2H]-	210.288	30932474
DeepCCS	[M+Na]+	184.849	30932474
AllCCS	[M+H]+	174.0	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mesotrione	[H]C1=C([H])C(=C([H])C(=C1C(=O)C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O)[N+]([O-])=O)S(=O)(=O)C([H])([H])[H]	4123.1	Standard polar	33892256
Mesotrione	[H]C1=C([H])C(=C([H])C(=C1C(=O)C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O)[N+]([O-])=O)S(=O)(=O)C([H])([H])[H]	1740.7	Standard non polar	33892256
Mesotrione	[H]C1=C([H])C(=C([H])C(=C1C(=O)C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O)[N+]([O-])=O)S(=O)(=O)C([H])([H])[H]	2568.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mesotrione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2[N+](=O)[O-])C(=O)CCC1	2841.4	Semi standard non polar	33892256
Mesotrione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2[N+](=O)[O-])C(=O)CCC1	2862.7	Standard non polar	33892256
Mesotrione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2[N+](=O)[O-])C(=O)CCC1	3807.3	Standard polar	33892256
Mesotrione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	2850.8	Semi standard non polar	33892256
Mesotrione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	2840.0	Standard non polar	33892256
Mesotrione,1TMS,isomer #2	C[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3775.2	Standard polar	33892256
Mesotrione,2TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	2874.6	Semi standard non polar	33892256
Mesotrione,2TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	2986.9	Standard non polar	33892256
Mesotrione,2TMS,isomer #1	C[Si](C)(C)OC1=CCCC(O[Si](C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3636.7	Standard polar	33892256
Mesotrione,2TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	2845.3	Semi standard non polar	33892256
Mesotrione,2TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	2965.1	Standard non polar	33892256
Mesotrione,2TMS,isomer #2	C[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3630.1	Standard polar	33892256
Mesotrione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2[N+](=O)[O-])C(=O)CCC1	3118.4	Semi standard non polar	33892256
Mesotrione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2[N+](=O)[O-])C(=O)CCC1	3108.5	Standard non polar	33892256
Mesotrione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C(=O)C2=CC=C(S(C)(=O)=O)C=C2[N+](=O)[O-])C(=O)CCC1	3827.0	Standard polar	33892256
Mesotrione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3092.0	Semi standard non polar	33892256
Mesotrione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3063.5	Standard non polar	33892256
Mesotrione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCCC(=O)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3806.5	Standard polar	33892256
Mesotrione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3395.5	Semi standard non polar	33892256
Mesotrione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3456.2	Standard non polar	33892256
Mesotrione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCCC(O[Si](C)(C)C(C)(C)C)=C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3674.3	Standard polar	33892256
Mesotrione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3336.7	Semi standard non polar	33892256
Mesotrione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3426.7	Standard non polar	33892256
Mesotrione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+](=O)[O-]	3665.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mesotrione GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9332000000-ed16e9c8ffe851a67705	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mesotrione 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 30V, Positive-QTOF	splash10-004i-0090000000-7c693e43e2c0e8b4281f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 15V, Positive-QTOF	splash10-0006-0029000000-c726442c2de6a397ab47	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 35V, Positive-QTOF	splash10-004i-0090000000-6abcda78f920f8f65eaf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 15V, Positive-QTOF	splash10-0006-0039000000-dec6a1c50fae31eb21ad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 60V, Positive-QTOF	splash10-0ufr-4940000000-3a5a7c63820279541e78	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 75V, Positive-QTOF	splash10-0ufr-6900000000-25b7278da99b9e910c8e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 35V, Negative-QTOF	splash10-0006-0090000000-934210a1c4930140ddb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 60V, Positive-QTOF	splash10-0ufr-3940000000-74372decb9c16e1cdc72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 45V, Positive-QTOF	splash10-004i-0190000000-5c122961997e43e29f0d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 45V, Negative-QTOF	splash10-0006-0090000000-57310f73284941311f7c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 75V, Positive-QTOF	splash10-0udi-3900000000-7a7a55ad34d2cb8e9c39	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 30V, Positive-QTOF	splash10-004i-0090000000-779def23cef0544a1b74	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 35V, Positive-QTOF	splash10-004i-0090000000-95b8350e7546a4e44f4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 15V, Negative-QTOF	splash10-0006-0090000000-a157b0faa5a19bf7ff44	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 60V, Negative-QTOF	splash10-014i-0090000000-df5bec352c04c28bc43d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 35V, Negative-QTOF	splash10-0006-0090000000-8e75ea2087c35e169bc0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 45V, Negative-QTOF	splash10-0006-0090000000-45eb7a41dbd1146aebca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 20V, Negative-QTOF	splash10-0006-0090000000-e1f323a500027737e612	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mesotrione 40V, Negative-QTOF	splash10-03di-0290000000-f0ee0946a9234315024f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesotrione 10V, Positive-QTOF	splash10-0006-0009000000-a37c4fd1699645904f34	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesotrione 20V, Positive-QTOF	splash10-0006-1009000000-9d217fb6b489ac576b00	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesotrione 40V, Positive-QTOF	splash10-0006-9020000000-0a1e486fabb5500a8dea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesotrione 10V, Negative-QTOF	splash10-000i-0009000000-14db7c2cd0405b32a8d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesotrione 20V, Negative-QTOF	splash10-000i-1009000000-2b04415b2a9791878feb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesotrione 40V, Negative-QTOF	splash10-002o-9001000000-a52f055e7a150c901992	2016-08-03	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mesotrione

METLIN ID

Not Available

PubChem Compound

175967

PDB ID

Not Available

ChEBI ID

38321

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 Mesotrione (HMDB0254481)

MOL for HMDB0254481 (Mesotrione)

3D MOL for HMDB0254481 (Mesotrione)

3D SDF for HMDB0254481 (Mesotrione)

3D-SDF for HMDB0254481 (Mesotrione)

PDB for HMDB0254481 (Mesotrione)

3D PDB for HMDB0254481 (Mesotrione)

SMILES for HMDB0254481 (Mesotrione)

INCHI for HMDB0254481 (Mesotrione)

Structure for HMDB0254481 (Mesotrione)

3D Structure for HMDB0254481 (Mesotrione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra