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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:04:39 UTC

Update Date

2021-09-26 23:08:50 UTC

HMDB ID

HMDB0254690

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metsulfuron-methyl

Description

Metsulfuron-methyl, also known as tribenuron-methyl, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Metsulfuron-methyl is an extremely weak basic (essentially neutral) compound (based on its pKa). Metsulfuron-methyl is a potentially toxic compound. Metsulfuron-methyl is a residual sulfonylurea herbicide that kills broadleaf weeds and some annual grasses. It is a systemic compound with foliar and soil activity, that inhibits cell division in shoots and roots. It has residual activity in soils, allowing it to be used infrequently but requiring up to 22 months before planting certain crops (sunflowers, flax, corn, or safflower). It has very low toxicity to mammals, birds, fish, and insects, but is a moderate eye irritant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metsulfuron-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metsulfuron-methyl 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

 
  Mrv0541 09271209232D          
 
 26 27  0  0  0  0            999 V2000
   15.6338  -11.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -10.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800  -10.8075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0575  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675  -11.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 12 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
  5  6  1  0  0  0  0
 19 21  2  0  0  0  0
  6  1  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  2  0  0  0  0
  9 10  2  0  0  0  0
 17 24  2  0  0  0  0
 18  6  1  0  0  0  0
 10 11  1  0  0  0  0
 20 25  1  0  0  0  0
 11 12  2  0  0  0  0
  7 26  1  0  0  0  0
M  END

HMDB0254690
     RDKit          3D
Metsulfuron-methyl
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.6795   -2.7802   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.6852   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -1.1263    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.6386    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.0203    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    0.4211    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.4734    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    2.1095    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.6983    2.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    0.6236    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.1822    2.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3400   -1.2259    3.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    1.1112    3.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.3700    1.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6602    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    2.6514    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.9655    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.0763   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.2351   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -1.0173   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -2.4739   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -0.4550   -1.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    0.8652   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550    1.4479   -2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.6017   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.5951   -1.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -3.4678   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -3.3854   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3952   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.1007   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    1.8118    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    2.9347    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    2.2212    3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -0.4285    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    2.9839   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -2.6494    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -2.8232   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -3.0377   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    0.4969   -4.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840   -0.4248   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    1.0691   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 10  5  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 14 34  1  0
 17 35  1  0
 21 36  1  0
 21 37  1  0
 21 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END

 
  Mrv0541 09271209232D          
 
 26 27  0  0  0  0            999 V2000
   15.6338  -11.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -10.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800  -10.8075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0575  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675  -11.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 12 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
  5  6  1  0  0  0  0
 19 21  2  0  0  0  0
  6  1  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  2  0  0  0  0
  9 10  2  0  0  0  0
 17 24  2  0  0  0  0
 18  6  1  0  0  0  0
 10 11  1  0  0  0  0
 20 25  1  0  0  0  0
 11 12  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254690

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

> <INCHI_KEY>
RSMUVYRMZCOLBH-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O6S

> <MOLECULAR_WEIGHT>
381.364

> <EXACT_MASS>
381.074303927

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.271935782418424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
2.1133142293333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.070264543584376

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4563326507332737

> <JCHEM_PKA_STRONGEST_BASIC>
0.3006387241158782

> <JCHEM_POLAR_SURFACE_AREA>
149.47

> <JCHEM_REFRACTIVITY>
92.38209999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metsulfuron-methyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254690
     RDKit          3D
Metsulfuron-methyl
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.6795   -2.7802   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.6852   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -1.1263    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.6386    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.0203    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    0.4211    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.4734    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    2.1095    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.6983    2.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    0.6236    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.1822    2.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3400   -1.2259    3.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    1.1112    3.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.3700    1.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6602    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    2.6514    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.9655    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.0763   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.2351   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -1.0173   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -2.4739   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -0.4550   -1.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    0.8652   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550    1.4479   -2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.6017   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.5951   -1.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -3.4678   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -3.3854   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3952   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.1007   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    1.8118    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    2.9347    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    2.2212    3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -0.4285    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    2.9839   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -2.6494    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -2.8232   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -3.0377   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    0.4969   -4.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840   -0.4248   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    1.0691   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 10  5  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 14 34  1  0
 17 35  1  0
 21 36  1  0
 21 37  1  0
 21 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  N   UNK     0      29.183 -21.714   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      27.797 -22.484   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      26.488 -21.714   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      26.488 -20.174   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      27.797 -19.404   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      29.183 -20.174   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.179 -19.404   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.797 -24.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.500 -19.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.500 -17.864   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.114 -17.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.805 -17.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.805 -19.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.114 -20.174   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      34.496 -20.174   0.000  0.00  0.00           S+0
HETATM   16  N   UNK     0      33.187 -19.404   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      31.801 -20.174   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      30.492 -19.404   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      34.496 -17.094   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.187 -17.864   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      34.496 -15.554   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      35.574 -21.329   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.726 -21.483   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      31.801 -21.714   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      31.801 -17.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.870 -20.174   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    8    3                                                  
CONECT    3    2    4                                                       
CONECT    4    7    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   18                                                  
CONECT    7    4   26                                                       
CONECT    8    2                                                            
CONECT    9   14   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   13   19   11                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   22   23                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17    6                                                       
CONECT   19   12   20   21                                                  
CONECT   20   19   25                                                       
CONECT   21   19                                                            
CONECT   22   15                                                            
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   20                                                            
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0254690
HETATM    1  C1  UNL     1       2.680  -2.780  -1.605  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.306  -1.685  -0.956  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.724  -1.126   0.208  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.687  -1.639   0.589  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.401  -0.020   0.820  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.645   0.421   0.329  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.314   1.473   0.915  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.751   2.110   2.007  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.538   1.698   2.506  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.859   0.624   1.904  1.00  0.00           C  
HETATM   11  S1  UNL     1       1.331   0.182   2.561  1.00  0.00           S  
HETATM   12  O3  UNL     1       1.340  -1.226   3.090  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.032   1.111   3.743  1.00  0.00           O  
HETATM   14  N1  UNL     1       0.009   0.370   1.495  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.255   1.660   0.956  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.502   2.651   1.290  1.00  0.00           O  
HETATM   17  N2  UNL     1      -1.297   1.965   0.064  1.00  0.00           N  
HETATM   18  C10 UNL     1      -2.244   1.076  -0.481  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.327  -0.235  -0.256  1.00  0.00           N  
HETATM   20  C11 UNL     1      -3.257  -1.017  -0.822  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.368  -2.474  -0.597  1.00  0.00           C  
HETATM   22  N4  UNL     1      -4.167  -0.455  -1.670  1.00  0.00           N  
HETATM   23  C13 UNL     1      -4.121   0.865  -1.927  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.055   1.448  -2.800  1.00  0.00           O  
HETATM   25  C14 UNL     1      -6.035   0.602  -3.391  1.00  0.00           C  
HETATM   26  N5  UNL     1      -3.179   1.595  -1.341  1.00  0.00           N  
HETATM   27  H1  UNL     1       3.411  -3.468  -2.076  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.158  -3.385  -0.806  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.930  -2.395  -2.328  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.050  -0.101  -0.524  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.261   1.812   0.544  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.260   2.935   2.477  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.126   2.221   3.366  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.586  -0.429   1.262  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.372   2.984  -0.248  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.286  -2.649   0.506  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.381  -2.823  -0.888  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.564  -3.038  -1.119  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.819   0.497  -4.489  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.984  -0.425  -2.982  1.00  0.00           H  
HETATM   41  H15 UNL     1      -7.018   1.069  -3.262  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   34
CONECT   15   16   16   17
CONECT   17   18   35
CONECT   18   19   19   26
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   36   37   38
CONECT   22   23
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   39   40   41
END

HMDB0254690
     RDKit          3D
Metsulfuron-methyl
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.6795   -2.7802   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.6852   -0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -1.1263    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.6386    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.0203    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    0.4211    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.4734    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    2.1095    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.6983    2.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    0.6236    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.1822    2.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3400   -1.2259    3.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    1.1112    3.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.3700    1.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6602    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    2.6514    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    1.9655    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.0763   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.2351   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -1.0173   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -2.4739   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -0.4550   -1.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    0.8652   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550    1.4479   -2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.6017   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.5951   -1.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -3.4678   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -3.3854   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3952   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.1007   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    1.8118    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    2.9347    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    2.2212    3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -0.4285    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    2.9839   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -2.6494    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -2.8232   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -3.0377   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    0.4969   -4.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840   -0.4248   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    1.0691   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 10  5  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 14 34  1  0
 17 35  1  0
 21 36  1  0
 21 37  1  0
 21 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Metsulfuron methyl ester	ChEBI
Metsulfuron methyl	Kegg
Metsulphuron methyl ester	Generator
Metsulphuron methyl	Generator
Metsulphuron-methyl	Generator
Methyl 2-(((((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)benzoate	MeSH
Benzoic acid, 2-(((((4-methoxy-6-methyl-1,3,5-triazin-2- yl)methylamino)carbonyl)amino)sulfonyl)-, methyl ester	MeSH
Tribenuron-methyl	MeSH
Tribenuron methyl	MeSH
Triazine-2-14C metsulfuron-methyl	MeSH
Ally	MeSH

Chemical Formula

C₁₄H₁₅N₅O₆S

Average Molecular Weight

381.364

Monoisotopic Molecular Weight

381.074303927

IUPAC Name

methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)benzoate

Traditional Name

metsulfuron-methyl

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1

InChI Identifier

InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

InChI Key

RSMUVYRMZCOLBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzenesulfonamide
Benzoate ester
Benzenesulfonyl group
2-methoxy-1,3,5-triazine
Alkoxy-s-triazine
Benzoyl
Alkyl aryl ether
1,3,5-triazine
Triazine
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Methyl ester
Sulfonyl
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzoate ester (CHEBI:39678 )
N-sulfonylurea (CHEBI:39678 )
1,3,5-triazines (CHEBI:39678 )
Sulfonylurea herbicides (C10946 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0254690)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Herbicide (HMDB: HMDB0254690)

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	1.06	ALOGPS
logP	2.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	149.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.38 m³·mol⁻¹	ChemAxon
Polarizability	36.27 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]+	182.884	30932474
DeepCCS	[M-H]-	180.464	30932474
DeepCCS	[M-2H]-	214.817	30932474
DeepCCS	[M+Na]+	190.045	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	182.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metsulfuron-methyl	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1	4471.0	Standard polar	33892256
Metsulfuron-methyl	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1	2965.2	Standard non polar	33892256
Metsulfuron-methyl	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1	2993.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metsulfuron-methyl,1TMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=NC(OC)=N1)[Si](C)(C)C	2994.0	Semi standard non polar	33892256
Metsulfuron-methyl,1TMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=NC(OC)=N1)[Si](C)(C)C	2869.8	Standard non polar	33892256
Metsulfuron-methyl,1TMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=NC(OC)=N1)[Si](C)(C)C	5242.0	Standard polar	33892256
Metsulfuron-methyl,1TMS,isomer #2	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C	2957.5	Semi standard non polar	33892256
Metsulfuron-methyl,1TMS,isomer #2	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C	2853.0	Standard non polar	33892256
Metsulfuron-methyl,1TMS,isomer #2	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C	4863.9	Standard polar	33892256
Metsulfuron-methyl,2TMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C	2968.7	Semi standard non polar	33892256
Metsulfuron-methyl,2TMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C	3093.5	Standard non polar	33892256
Metsulfuron-methyl,2TMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C	4503.7	Standard polar	33892256
Metsulfuron-methyl,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C	3219.2	Semi standard non polar	33892256
Metsulfuron-methyl,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C	3087.1	Standard non polar	33892256
Metsulfuron-methyl,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C	5148.8	Standard polar	33892256
Metsulfuron-methyl,1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C	3140.5	Semi standard non polar	33892256
Metsulfuron-methyl,1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C	3091.6	Standard non polar	33892256
Metsulfuron-methyl,1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C	4759.3	Standard polar	33892256
Metsulfuron-methyl,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.9	Semi standard non polar	33892256
Metsulfuron-methyl,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.5	Standard non polar	33892256
Metsulfuron-methyl,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=NC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4417.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metsulfuron-methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0frf-0913000000-79b07aa187fcf1abfa5a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metsulfuron-methyl 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 - Metsulfuron-methyl 60V, Positive-QTOF	splash10-014i-2900000000-9e104f0301833cac1e6b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 75V, Positive-QTOF	splash10-0670-9800000000-2e9a243f53fb7e7ab163	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 35V, Negative-QTOF	splash10-0019-0910000000-188c348467393838ff38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 75V, Negative-QTOF	splash10-000i-1900000000-217cc41d780edb219fa3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 60V, Positive-QTOF	splash10-014i-1900000000-14e203298bc762ab49b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 45V, Positive-QTOF	splash10-014i-0900000000-3418b2718883fb8707d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 15V, Negative-QTOF	splash10-000i-0901000000-8c3886fa8253d54d31cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 35V, Positive-QTOF	splash10-014i-0900000000-c66e8236cbe7f4afc158	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 15V, Negative-QTOF	splash10-000i-0900000000-239393e8b7c641ea8f8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 30V, Negative-QTOF	splash10-000i-0900000000-69eb76c42c007d722209	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 75V, Negative-QTOF	splash10-000i-0900000000-d969f0791fd221715b23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 45V, Positive-QTOF	splash10-014i-0900000000-12506ca61617d4fff1b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 30V, Positive-QTOF	splash10-014i-0900000000-930f72d73f55ffb7342f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 60V, Negative-QTOF	splash10-000i-0900000000-a6dd034e458c927e60bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 75V, Positive-QTOF	splash10-0670-8900000000-ebe7a7b6c7e7a2418086	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 45V, Negative-QTOF	splash10-000i-0900000000-a27e17bdb0120aeb220f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 60V, Negative-QTOF	splash10-000i-0900000000-6fbb47fa47c16af1598c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 15V, Positive-QTOF	splash10-014i-0903000000-3188f03530c94bce38a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metsulfuron-methyl 35V, Negative-QTOF	splash10-0019-0910000000-1211edd71c3abcbae967	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metsulfuron-methyl 10V, Positive-QTOF	splash10-000x-0916000000-c2b6fdebaee371ec50a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metsulfuron-methyl 20V, Positive-QTOF	splash10-0006-1900000000-849b1dce44959a03d0ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metsulfuron-methyl 40V, Positive-QTOF	splash10-0006-9400000000-9a511677569d098cc547	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metsulfuron-methyl 10V, Negative-QTOF	splash10-001r-0329000000-382e2c1083a6ae1afc6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metsulfuron-methyl 20V, Negative-QTOF	splash10-08g0-4593000000-747ea4e9dd4077b8ae46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metsulfuron-methyl 40V, Negative-QTOF	splash10-0a4i-9000000000-cdc6571f2f178410de67	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

C10946

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metsulfuron-methyl

METLIN ID

Not Available

PubChem Compound

52999

PDB ID

Not Available

ChEBI ID

39678

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 Metsulfuron-methyl (HMDB0254690)

MOL for HMDB0254690 (Metsulfuron-methyl)

3D MOL for HMDB0254690 (Metsulfuron-methyl)

3D SDF for HMDB0254690 (Metsulfuron-methyl)

3D-SDF for HMDB0254690 (Metsulfuron-methyl)

PDB for HMDB0254690 (Metsulfuron-methyl)

3D PDB for HMDB0254690 (Metsulfuron-methyl)

SMILES for HMDB0254690 (Metsulfuron-methyl)

INCHI for HMDB0254690 (Metsulfuron-methyl)

Structure for HMDB0254690 (Metsulfuron-methyl)

3D Structure for HMDB0254690 (Metsulfuron-methyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra