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Showing metabocard for Dimethenamide ESA (HMDB0341156)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:23:55 UTC
Update Date2022-09-22 18:35:03 UTC
HMDB IDHMDB0341156
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethenamide ESA
Descriptiondimethenamide ESA belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. dimethenamide ESA is an extremely weak basic (essentially neutral) compound (based on its pKa). An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341156 (Dimethenamide ESA)


  Mrv1652306031606532D          

 20 20  0  0  0  0            999 V2000
    0.3405    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
M  END
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3D MOL for HMDB0341156 (Dimethenamide ESA)

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3D SDF for HMDB0341156 (Dimethenamide ESA)

  Mrv1652306031606532D          

 20 20  0  0  0  0            999 V2000
    0.3405    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341156

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(C)N(C(=O)CS(O)(=O)=O)C1=C(C)SC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)

> <INCHI_KEY>
YMYKMSAZEZQEER-UHFFFAOYSA-N

> <FORMULA>
C12H19NO5S2

> <MOLECULAR_WEIGHT>
321.41

> <EXACT_MASS>
321.070465064

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.357726331921583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
1.5818690266666677

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.7028653038324

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7868917003005045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1120010625537144

> <JCHEM_POLAR_SURFACE_AREA>
83.91000000000001

> <JCHEM_REFRACTIVITY>
77.04629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341156 (Dimethenamide ESA)
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PDB for HMDB0341156 (Dimethenamide ESA)
HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       0.636   4.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.680   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.057   4.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.681   2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.013   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.576   6.783   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.679   2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.100   5.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.592   5.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.012   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.346   4.414   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.346   2.874   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.012   0.564   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.989   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.425   3.437   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.115   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.347   2.104   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       4.116   6.783   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      -0.655   2.104   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   18                                                            
CONECT    5    9   18                                                       
CONECT    6    8   19                                                       
CONECT    7   11   20                                                       
CONECT    8    1    6   12                                                  
CONECT    9    2    5   13                                                  
CONECT   10    3   12   19                                                  
CONECT   11    7   13   14                                                  
CONECT   12    8   10   13                                                  
CONECT   13    9   11   12                                                  
CONECT   14   11                                                            
CONECT   15   20                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18    4    5                                                       
CONECT   19    6   10                                                       
CONECT   20    7   15   16   17                                             
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for HMDB0341156 (Dimethenamide ESA)
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SMILES for HMDB0341156 (Dimethenamide ESA)
COCC(C)N(C(=O)CS(O)(=O)=O)C1=C(C)SC=C1C
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INCHI for HMDB0341156 (Dimethenamide ESA)
InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H19NO5S2
Average Molecular Weight321.41
Monoisotopic Molecular Weight321.070465064
IUPAC Name[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid
Traditional Name[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid
CAS Registry NumberNot Available
SMILES
COCC(C)N(C(=O)CS(O)(=O)=O)C1=C(C)SC=C1C
InChI Identifier
InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
InChI KeyYMYKMSAZEZQEER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Organic sulfonic acid or derivatives
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Tertiary carboxylic acid amide
    • 

  • Thiophene
    • 

  • Alkanesulfonic acid
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Carbonyl group
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.17ALOGPS
logP1.58ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-0.79ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.05 m³·mol⁻¹ChemAxon
Polarizability31.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethenamide ESA  10V, Positive-QTOFsplash10-0fkc-0049000000-9fbbce369937a9205ee52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethenamide ESA  20V, Positive-QTOFsplash10-0htc-4962000000-971f63360b5def5b166d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethenamide ESA  40V, Positive-QTOFsplash10-0400-4910000000-11b7711329ec3e6166e92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethenamide ESA  10V, Negative-QTOFsplash10-00e9-9108000000-a11c70ab3a94ed05e8d42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethenamide ESA  20V, Negative-QTOFsplash10-001l-9021000000-37054c9394d5613b51d02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethenamide ESA  40V, Negative-QTOFsplash10-001i-9620000000-5edb03aeb6bfb8aff3f82019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6426850  
PDB IDNot Available
ChEBI ID83461  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]