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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:57:12 UTC

Update Date

2021-09-26 23:00:20 UTC

HMDB ID

HMDB0249442

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bupirimate

Description

bupirimate, also known as bupirimic acid or nimrod, belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. It is of low mammalian toxicity and is non-toxic to bees. bupirimate is an extremely weak basic (essentially neutral) compound (based on its pKa). Bupirimate is not an insecticide. In France, the active substance is permitted in the composition of preparations with an authorization on the market. Bupirimate has translaminar mobility and systemic translocation in the xylem. It belongs to the chemical family of pyrimidines. In terms of the regulation of plant protection products in the European Union, this active substance is in revision of the inclusion in Annex I of the 91/414/EEC Directive. Bupirimate (systematic name 5-butyl-2-ethylamino-6-methylpyrimidin-4-yldimethylsulphamate; brand names Nimrod and Roseclear 2) is an active ingredient of plant protection products (or pesticides), which has an effect as a fungicide. However, it is used in many products which also contain insecticides. It acts mainly by inhibiting sporulation and is used for control of powdery mildew of apples, pears, stone fruit, cucurbits, roses and other ornamentals, strawberries, gooseberries, currants, raspberries, hops, beets and other crops. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bupirimate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bupirimate 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

HMDB0249442
     RDKit          3D
Bupirimate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.5754   -4.1160   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -4.0043    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -2.5973    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.9223   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.5340   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.4266   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.1405    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.3971    0.4703 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3868    1.5217    1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.6634   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    1.1542   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4507    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    0.4021   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.6655    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.9553   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.1840    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    3.5920    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    5.1106   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.0054   -0.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.2494   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.3385   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -4.0990   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -5.0742   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -3.2737   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -4.3843    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -4.6801    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.6414    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -2.0246    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.8598   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -2.5243   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.4208    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.1492    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    1.1036    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.6955   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    0.7248   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.6083   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    3.2039   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    3.2321    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    5.5630    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    5.3928   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    5.3576   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.2373   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.9353   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.7035   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -2.1634   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20  5  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END

  Mrv1572004191602182D          

 21 21  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2539    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
    1.4289   -1.6500    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 14  7  1  4  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249442

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=C(C)NC(=NCC)N=C1OS(=O)(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

> <INCHI_KEY>
DSKJPMWIHSOYEA-UHFFFAOYSA-N

> <FORMULA>
C13H24N4O3S

> <MOLECULAR_WEIGHT>
316.42

> <EXACT_MASS>
316.156911823

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10416306324464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butyl-2-(ethylimino)-6-methyl-1,2-dihydropyrimidin-4-yl N,N-dimethylsulfamate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.6112473703333325

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.796109767331163

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41402452306884097

> <JCHEM_POLAR_SURFACE_AREA>
83.36

> <JCHEM_REFRACTIVITY>
83.49319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butyl-2-(ethylimino)-6-methyl-1H-pyrimidin-4-yl N,N-dimethylsulfamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249442
     RDKit          3D
Bupirimate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.5754   -4.1160   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -4.0043    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -2.5973    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.9223   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.5340   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.4266   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.1405    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.3971    0.4703 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3868    1.5217    1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.6634   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    1.1542   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4507    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    0.4021   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.6655    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.9553   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.1840    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    3.5920    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    5.1106   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.0054   -0.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.2494   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.3385   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -4.0990   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -5.0742   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -3.2737   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -4.3843    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -4.6801    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.6414    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -2.0246    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.8598   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -2.5243   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.4208    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.1492    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    1.1036    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.6955   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    0.7248   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.6083   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    3.2039   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    3.2321    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    5.5630    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    5.3928   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    5.3576   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.2373   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.9353   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.7035   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -2.1634   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20  5  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.977   2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -3.437   2.874   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4   17                                                            
CONECT    5   17                                                            
CONECT    6    1    8                                                       
CONECT    7    2   14                                                       
CONECT    8    6    9                                                       
CONECT    9    8   11                                                       
CONECT   10    3   11   15                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11   16   20                                                  
CONECT   13   14   15   16                                                  
CONECT   14    7   13                                                       
CONECT   15   10   13                                                       
CONECT   16   12   13                                                       
CONECT   17    4    5   21                                                  
CONECT   18   21                                                            
CONECT   19   21                                                            
CONECT   20   12   21                                                       
CONECT   21   17   18   19   20                                             
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0249442
HETATM    1  C1  UNL     1      -1.575  -4.116  -0.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.309  -4.004   0.486  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.173  -2.597   0.654  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.470  -1.922  -0.656  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.944  -0.534  -0.426  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.013   0.427  -0.087  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.350   0.141   0.050  1.00  0.00           O  
HETATM    8  S1  UNL     1      -2.392   1.397   0.470  1.00  0.00           S  
HETATM    9  O2  UNL     1      -2.387   1.522   1.968  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.874   2.663  -0.163  1.00  0.00           O  
HETATM   11  N1  UNL     1      -3.997   1.154  -0.042  1.00  0.00           N  
HETATM   12  C7  UNL     1      -4.712   0.451   1.013  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.114   0.402  -1.252  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.498   1.666   0.106  1.00  0.00           N  
HETATM   15  C9  UNL     1       1.828   1.955  -0.026  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.127   3.184   0.190  1.00  0.00           N  
HETATM   17  C10 UNL     1       3.503   3.592   0.076  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.571   5.111  -0.016  1.00  0.00           C  
HETATM   19  N4  UNL     1       2.692   1.005  -0.352  1.00  0.00           N  
HETATM   20  C12 UNL     1       2.285  -0.249  -0.560  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.259  -1.339  -0.934  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.364  -4.099  -1.425  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.093  -5.074  -0.085  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.249  -3.274  -0.091  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.552  -4.384   1.520  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.472  -4.680   0.058  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.114  -2.641   1.240  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.627  -2.025   1.153  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.434  -1.860  -1.297  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.217  -2.524  -1.193  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.117  -0.421   1.374  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.735   0.149   0.708  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.862   1.104   1.918  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.078  -0.696  -1.106  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.361   0.725  -2.003  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.115   0.608  -1.724  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.901   3.204  -0.892  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.142   3.232   0.896  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.280   5.563   0.935  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.933   5.393  -0.859  1.00  0.00           H  
HETATM   41  H20 UNL     1       4.612   5.358  -0.292  1.00  0.00           H  
HETATM   42  H21 UNL     1       3.707   1.237  -0.450  1.00  0.00           H  
HETATM   43  H22 UNL     1       4.280  -0.935  -0.942  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.050  -1.703  -1.973  1.00  0.00           H  
HETATM   45  H24 UNL     1       3.225  -2.163  -0.196  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   20   20
CONECT    6    7   14   14
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   13
CONECT   12   31   32   33
CONECT   13   34   35   36
CONECT   14   15
CONECT   15   16   16   19
CONECT   16   17
CONECT   17   18   37   38
CONECT   18   39   40   41
CONECT   19   20   42
CONECT   20   21
CONECT   21   43   44   45
END

HMDB0249442
     RDKit          3D
Bupirimate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.5754   -4.1160   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -4.0043    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -2.5973    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.9223   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.5340   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.4266   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.1405    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.3971    0.4703 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3868    1.5217    1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.6634   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    1.1542   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4507    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    0.4021   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    1.6655    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.9553   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.1840    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    3.5920    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    5.1106   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.0054   -0.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.2494   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.3385   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -4.0990   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -5.0742   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -3.2737   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -4.3843    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -4.6801    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.6414    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -2.0246    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.8598   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -2.5243   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.4208    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.1492    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    1.1036    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.6955   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    0.7248   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.6083   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    3.2039   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    3.2321    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    5.5630    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    5.3928   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    5.3576   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.2373   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.9353   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.7035   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -2.1634   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20  5  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Aethylamino-5-butyl-4-yl-dimethylsulfamat	ChEBI
5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate	ChEBI
5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulphamate	ChEBI
Dimethylsulfamic acid 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester	ChEBI
2-Aethylamino-5-butyl-4-yl-dimethylsulphamat	Generator
5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamic acid	Generator
5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulphamate	Generator
5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulphamic acid	Generator
5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulfamate	Generator
5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulfamic acid	Generator
5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulphamic acid	Generator
Dimethylsulfamate 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester	Generator
Dimethylsulphamate 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester	Generator
Dimethylsulphamic acid 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester	Generator
Bupirimic acid	Generator
Nimrod	MeSH
2-Aminoethyl-5-butyl-4(N)-methylsulfonate-6-methylpyrimidine	MeSH
[5-Butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamic acid	Generator
[5-Butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulphamate	Generator
[5-Butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulphamic acid	Generator
Bupirimate	MeSH

Chemical Formula

C₁₃H₂₄N₄O₃S

Average Molecular Weight

316.42

Monoisotopic Molecular Weight

316.156911823

IUPAC Name

5-butyl-2-(ethylimino)-6-methyl-1,2-dihydropyrimidin-4-yl N,N-dimethylsulfamate

Traditional Name

5-butyl-2-(ethylimino)-6-methyl-1H-pyrimidin-4-yl N,N-dimethylsulfamate

CAS Registry Number

Not Available

SMILES

CCCCC1=C(C)NC(=NCC)N=C1OS(=O)(=O)N(C)C

InChI Identifier

InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

InChI Key

DSKJPMWIHSOYEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Secondary aliphatic/aromatic amine
Aminopyrimidine
Heteroaromatic compound
Organic sulfuric acid or derivatives
Azacycle
Secondary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:81952 )
secondary amino compound (CHEBI:81952 )
sulfamate ester (CHEBI:81952 )
pyrimidine fungicide (CHEBI:81952 )
Pyrimidine fungicides (C18776 )

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	2.3	ALOGPS
logP	1.61	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.49 m³·mol⁻¹	ChemAxon
Polarizability	34.1 Å³	ChemAxon
Number of Rings	1	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]+	177.381	30932474
DeepCCS	[M-H]-	174.955	30932474
DeepCCS	[M-2H]-	208.069	30932474
DeepCCS	[M+Na]+	183.776	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.5	32859911
AllCCS	[M+NH4]+	177.4	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	174.9	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	176.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bupirimate	CCCCC1=C(C)NC(=NCC)N=C1OS(=O)(=O)N(C)C	3361.6	Standard polar	33892256
Bupirimate	CCCCC1=C(C)NC(=NCC)N=C1OS(=O)(=O)N(C)C	2205.5	Standard non polar	33892256
Bupirimate	CCCCC1=C(C)NC(=NCC)N=C1OS(=O)(=O)N(C)C	2356.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bupirimate,1TMS,isomer #1	CCCCC1=C(C)N([Si](C)(C)C)C(=NCC)N=C1OS(=O)(=O)N(C)C	2270.2	Semi standard non polar	33892256
Bupirimate,1TMS,isomer #1	CCCCC1=C(C)N([Si](C)(C)C)C(=NCC)N=C1OS(=O)(=O)N(C)C	2525.8	Standard non polar	33892256
Bupirimate,1TMS,isomer #1	CCCCC1=C(C)N([Si](C)(C)C)C(=NCC)N=C1OS(=O)(=O)N(C)C	3505.3	Standard polar	33892256
Bupirimate,1TBDMS,isomer #1	CCCCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=NCC)N=C1OS(=O)(=O)N(C)C	2430.7	Semi standard non polar	33892256
Bupirimate,1TBDMS,isomer #1	CCCCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=NCC)N=C1OS(=O)(=O)N(C)C	2765.0	Standard non polar	33892256
Bupirimate,1TBDMS,isomer #1	CCCCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=NCC)N=C1OS(=O)(=O)N(C)C	3499.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bupirimate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8192000000-05abac117716bee0f138	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bupirimate 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 - Bupirimate 45V, Positive-QTOF	splash10-0aor-0940000000-ff0966faaa82dd271bcc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 75V, Positive-QTOF	splash10-05mk-6900000000-9d610c2f7d8005654eb0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 60V, Positive-QTOF	splash10-0aor-2910000000-6ce96cada496b846c691	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 90V, Positive-QTOF	splash10-006t-9400000000-75464e08ca24df7a003c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 50V, Positive-QTOF	splash10-014i-0900000000-fea5bcf9ad88e4395ac7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 10V, Positive-QTOF	splash10-014i-0009000000-c180111806009286cfd8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 20V, Positive-QTOF	splash10-014i-0349000000-44b472ce0f505fcd147e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 75V, Positive-QTOF	splash10-05mk-7900000000-c8857c5b6166147ed302	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 40V, Positive-QTOF	splash10-014i-0930000000-e69fd8b15ed916aa427b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 30V, Positive-QTOF	splash10-014i-0970000000-b79c9453b9d14ac673f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 60V, Positive-QTOF	splash10-0aor-2910000000-e5ef7f5e63b5f7211717	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 15V, Positive-QTOF	splash10-014i-0009000000-b0884e561e1e73850717	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 30V, Positive-QTOF	splash10-014i-0789000000-886b06e2a252bfcdfced	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 30V, Positive-QTOF	splash10-014i-0789000000-8343cf44e193704c9549	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 45V, Positive-QTOF	splash10-0aor-0940000000-a15b3d7ad56131eacdb5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 50V, Positive-QTOF	splash10-014i-0900000000-5a0d97f8f75295d14d33	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bupirimate 35V, Positive-QTOF	splash10-014i-0649000000-f8239f7535947868ed66	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 10V, Positive-QTOF	splash10-014i-1159000000-032958b85b2a0ebd8424	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 20V, Positive-QTOF	splash10-00rf-3192000000-2ac4c2c92d72efd29c5e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 40V, Positive-QTOF	splash10-052f-9110000000-e82b2130885857d45c0d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 10V, Negative-QTOF	splash10-01b9-2097000000-b97001d51c1c4b4a988a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 20V, Negative-QTOF	splash10-00r6-9372000000-b315dde2a897f50319e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 40V, Negative-QTOF	splash10-01oy-5390000000-366663c98bdc36d2383b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 10V, Positive-QTOF	splash10-014i-0009000000-684173c09d11e32b8b21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bupirimate 20V, Positive-QTOF	splash10-02t9-0798000000-80dd0e18d8c3b5f7df52	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

Not Available

KEGG Compound ID

C18776

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bupirimate

METLIN ID

Not Available

PubChem Compound

38884

PDB ID

Not Available

ChEBI ID

81952

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 Bupirimate (HMDB0249442)

MOL for HMDB0249442 (Bupirimate)

3D MOL for HMDB0249442 (Bupirimate)

3D SDF for HMDB0249442 (Bupirimate)

3D-SDF for HMDB0249442 (Bupirimate)

PDB for HMDB0249442 (Bupirimate)

3D PDB for HMDB0249442 (Bupirimate)

SMILES for HMDB0249442 (Bupirimate)

INCHI for HMDB0249442 (Bupirimate)

Structure for HMDB0249442 (Bupirimate)

3D Structure for HMDB0249442 (Bupirimate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra