Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:04 UTC

Update Date

2021-09-26 23:09:01 UTC

HMDB ID

HMDB0254771

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mivotilate

Description

Mivotilate, also known as mivotilic acid, belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Based on a literature review very few articles have been published on Mivotilate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mivotilate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mivotilate 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

HMDB0254771
     RDKit          3D
Mivotilate
 34 35  0  0  0  0  0  0  0  0999 V2000
    6.8553   -0.0162    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.2885    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.9460    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -0.9915    2.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -0.1809    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.1380   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -0.2286    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.8457    1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.0430   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.4209    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.0206    1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -0.2104   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -0.6296    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.6458   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.5367    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.6643   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.3978   -2.6829 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    2.4622   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.1455   -2.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.0824    0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -0.9145    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633    0.8166    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    0.3316    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.3329    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.6312   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.1318    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.4995   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -1.6203   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -2.6618   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.3351    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634    0.1785    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    0.8779   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.5285   -4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    3.4163   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20  2  1  0
 19 16  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
M  END


  Mrv1652309112116132D          

 20 21  0  0  0  0            999 V2000
    4.5313    7.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    6.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    5.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    5.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    5.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    6.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    5.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    5.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    3.8673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    3.8673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    5.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    5.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    5.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254771

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C(C(=O)NC1=NC(C)=CS1)=C1SCS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)

> <INCHI_KEY>
WOUUWUGULFOVHG-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O3S3

> <MOLECULAR_WEIGHT>
330.44

> <EXACT_MASS>
330.016655841

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71776038459189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.0402860396666664

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.474951869070965

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2599292972286137

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
92.88900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254771
     RDKit          3D
Mivotilate
 34 35  0  0  0  0  0  0  0  0999 V2000
    6.8553   -0.0162    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.2885    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.9460    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -0.9915    2.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -0.1809    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.1380   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -0.2286    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.8457    1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.0430   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.4209    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.0206    1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -0.2104   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -0.6296    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.6458   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.5367    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.6643   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.3978   -2.6829 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    2.4622   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.1455   -2.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.0824    0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -0.9145    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633    0.8166    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    0.3316    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.3329    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.6312   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.1318    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.4995   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -1.6203   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -2.6618   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.3351    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634    0.1785    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    0.8779   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.5285   -4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    3.4163   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20  2  1  0
 19 16  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.458  13.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.832  12.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.602  11.136   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       7.572   9.992   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       6.165  10.618   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.326  12.150   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.831   9.848   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.497  10.618   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.497  12.158   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.164   9.848   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.164   8.308   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       3.253   7.219   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       2.164   6.130   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       1.075   7.219   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       0.830  10.618   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.830  12.158   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.504   9.848   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.837  10.618   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.171   9.848   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.837  12.158   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   11                                                       
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0254771
HETATM    1  C1  UNL     1       6.855  -0.016   0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.381  -0.289   1.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.007  -0.946   2.241  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.310  -0.992   2.078  1.00  0.00           S  
HETATM    5  C4  UNL     1       3.175  -0.181   0.580  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.979   0.138  -0.174  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.727  -0.229   0.313  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.690  -0.846   1.433  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.500   0.043  -0.360  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.757  -0.421   0.304  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.710  -1.021   1.405  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.987  -0.210  -0.258  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.199  -0.630   0.331  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.921  -1.646  -0.520  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.091   0.537   0.694  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.565   0.664  -1.503  1.00  0.00           C  
HETATM   17  S2  UNL     1       0.521   1.398  -2.683  1.00  0.00           S  
HETATM   18  C12 UNL     1      -0.855   2.462  -3.250  1.00  0.00           C  
HETATM   19  S3  UNL     1      -1.933   1.145  -2.578  1.00  0.00           S  
HETATM   20  N2  UNL     1       4.431   0.082   0.282  1.00  0.00           N  
HETATM   21  H1  UNL     1       7.335  -0.914   0.412  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.963   0.817   0.092  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.308   0.332   1.760  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.666  -1.333   3.042  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.140   0.631  -1.050  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.934  -1.132   1.286  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.726  -1.500  -1.603  1.00  0.00           H  
HETATM   28  H8  UNL     1      -6.023  -1.620  -0.332  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.579  -2.662  -0.240  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.433   1.335   1.092  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.763   0.178   1.512  1.00  0.00           H  
HETATM   32  H12 UNL     1      -5.729   0.878  -0.122  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.859   2.529  -4.354  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.923   3.416  -2.710  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   20
CONECT    3    4   24
CONECT    4    5
CONECT    5    6   20   20
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   16   16
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   15   26
CONECT   14   27   28   29
CONECT   15   30   31   32
CONECT   16   17   19
CONECT   17   18
CONECT   18   19   33   34
END

HMDB0254771
     RDKit          3D
Mivotilate
 34 35  0  0  0  0  0  0  0  0999 V2000
    6.8553   -0.0162    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.2885    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.9460    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -0.9915    2.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -0.1809    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.1380   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -0.2286    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.8457    1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.0430   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.4209    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.0206    1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -0.2104   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -0.6296    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.6458   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.5367    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.6643   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.3978   -2.6829 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    2.4622   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.1455   -2.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.0824    0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -0.9145    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633    0.8166    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    0.3316    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.3329    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.6312   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.1318    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.4995   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -1.6203   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -2.6618   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.3351    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634    0.1785    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    0.8779   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.5285   -4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    3.4163   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20  2  1  0
 19 16  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mivotilic acid	Generator
Isopropyl 2-(1,3-dithioetane-2-ylidene)-2-(N-(4-methylthiazol-2-yl)carbamoyl)acetate	MeSH

Chemical Formula

C₁₂H₁₄N₂O₃S₃

Average Molecular Weight

330.44

Monoisotopic Molecular Weight

330.016655841

IUPAC Name

propan-2-yl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate

Traditional Name

isopropyl 2-(1,3-dithietan-2-ylidene)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]acetate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C(C(=O)NC1=NC(C)=CS1)=C1SCS1

InChI Identifier

InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)

InChI Key

WOUUWUGULFOVHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
2,4-disubstituted 1,3-thiazole
Vinylogous thioester
Azole
Thiazole
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxamide group
Carboxylic acid ester
Dithietane
Ketene acetal or derivatives
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	2.62	ALOGPS
logP	3.04	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.89 m³·mol⁻¹	ChemAxon
Polarizability	33.72 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]+	171.064	30932474
DeepCCS	[M-H]-	168.706	30932474
DeepCCS	[M-2H]-	201.591	30932474
DeepCCS	[M+Na]+	177.157	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	165.4	32859911
AllCCS	[M+NH4]+	170.8	32859911
AllCCS	[M+Na]+	171.5	32859911
AllCCS	[M-H]-	166.7	32859911
AllCCS	[M+Na-2H]-	166.8	32859911
AllCCS	[M+HCOO]-	167.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mivotilate	CC(C)OC(=O)C(C(=O)NC1=NC(C)=CS1)=C1SCS1	3672.1	Standard polar	33892256
Mivotilate	CC(C)OC(=O)C(C(=O)NC1=NC(C)=CS1)=C1SCS1	2377.1	Standard non polar	33892256
Mivotilate	CC(C)OC(=O)C(C(=O)NC1=NC(C)=CS1)=C1SCS1	2603.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mivotilate,1TMS,isomer #1	CC1=CSC(N(C(=O)C(C(=O)OC(C)C)=C2SCS2)[Si](C)(C)C)=N1	2601.0	Semi standard non polar	33892256
Mivotilate,1TMS,isomer #1	CC1=CSC(N(C(=O)C(C(=O)OC(C)C)=C2SCS2)[Si](C)(C)C)=N1	2363.6	Standard non polar	33892256
Mivotilate,1TMS,isomer #1	CC1=CSC(N(C(=O)C(C(=O)OC(C)C)=C2SCS2)[Si](C)(C)C)=N1	3797.5	Standard polar	33892256
Mivotilate,1TBDMS,isomer #1	CC1=CSC(N(C(=O)C(C(=O)OC(C)C)=C2SCS2)[Si](C)(C)C(C)(C)C)=N1	2831.9	Semi standard non polar	33892256
Mivotilate,1TBDMS,isomer #1	CC1=CSC(N(C(=O)C(C(=O)OC(C)C)=C2SCS2)[Si](C)(C)C(C)(C)C)=N1	2614.8	Standard non polar	33892256
Mivotilate,1TBDMS,isomer #1	CC1=CSC(N(C(=O)C(C(=O)OC(C)C)=C2SCS2)[Si](C)(C)C(C)(C)C)=N1	3755.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mivotilate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9441000000-9f357cb1bf54a52510ed	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mivotilate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivotilate 10V, Positive-QTOF	splash10-00e9-0195000000-a70857ef5980c85bdf8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivotilate 20V, Positive-QTOF	splash10-00di-0890000000-5329bb5c2ed45679f49f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivotilate 40V, Positive-QTOF	splash10-008a-6940000000-b837ae492e9854ee4bf3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivotilate 10V, Negative-QTOF	splash10-004i-8697000000-c06948b991b70cd94206	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivotilate 20V, Negative-QTOF	splash10-005i-7591000000-8b7419502e22334588a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivotilate 40V, Negative-QTOF	splash10-00b9-9700000000-76390a9bd2eb49e2ee1d	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

130636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148185

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Mivotilate (HMDB0254771)

MOL for HMDB0254771 (Mivotilate)

3D MOL for HMDB0254771 (Mivotilate)

3D SDF for HMDB0254771 (Mivotilate)

3D-SDF for HMDB0254771 (Mivotilate)

PDB for HMDB0254771 (Mivotilate)

3D PDB for HMDB0254771 (Mivotilate)

SMILES for HMDB0254771 (Mivotilate)

INCHI for HMDB0254771 (Mivotilate)

Structure for HMDB0254771 (Mivotilate)

3D Structure for HMDB0254771 (Mivotilate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra