Hmdb loader

Showing metabocard for Methyl thiophene-2-carboxylate (HMDB0029719)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:14 UTC
Update Date2023-02-21 17:19:07 UTC
HMDB IDHMDB0029719
Secondary Accession Numbers
  • HMDB29719
Metabolite Identification
Common NameMethyl thiophene-2-carboxylate
DescriptionMethyl thiophene-2-carboxylate, also known as 2-(carbomethoxy)thiophene or methyl thenoate, belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof). Based on a literature review very few articles have been published on Methyl thiophene-2-carboxylate.
Structure
Data?1676999947
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029719 (Methyl thiophene-2-carboxylate)


  Mrv0541 02241220242D          

  9  9  0  0  0  0            999 V2000
    0.8667    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.3299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029719 (Methyl thiophene-2-carboxylate)

HMDB0029719
     RDKit          3D
Methyl thiophene-2-carboxylate
 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.1642    0.1178   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.2725   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.6223    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -1.6574    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.3881   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.6687   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.6534   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -0.4261   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.3747    0.4928 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.5196    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -0.8950   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.7772   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.5129   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    1.4488   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -0.6072    0.0406 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  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0029719 (Methyl thiophene-2-carboxylate)


  Mrv0541 02241220242D          

  9  9  0  0  0  0            999 V2000
    0.8667    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.3299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029719

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

> <INCHI_KEY>
PGBFYLVIMDQYMS-UHFFFAOYSA-N

> <FORMULA>
C6H6O2S

> <MOLECULAR_WEIGHT>
142.176

> <EXACT_MASS>
142.008850126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.799221388089316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl thiophene-2-carboxylate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.8896041529999996

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.119224736172086

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
34.973200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl thiophene-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029719 (Methyl thiophene-2-carboxylate)

HMDB0029719
     RDKit          3D
Methyl thiophene-2-carboxylate
 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.1642    0.1178   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.2725   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.6223    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -1.6574    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.3881   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.6687   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.6534   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -0.4261   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.3747    0.4928 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.5196    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -0.8950   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.7772   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.5129   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    1.4488   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -0.6072    0.0406 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  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

PDB for HMDB0029719 (Methyl thiophene-2-carboxylate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.618   2.003   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.388   0.616   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.464  -0.616   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.388  -2.003   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.076  -0.616   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.847   0.616   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -2.388   0.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.388  -1.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.847  -1.849   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0029719 (Methyl thiophene-2-carboxylate)

COMPND    HMDB0029719
HETATM    1  C1  UNL     1      -3.164   0.118  -0.246  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.760   0.273  -0.350  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.851  -0.622   0.123  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.243  -1.657   0.692  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.599  -0.388  -0.025  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.234   0.669  -0.609  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.585   0.653  -0.620  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.198  -0.426  -0.042  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.884  -1.375   0.493  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.569   0.520   0.699  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.506  -0.895  -0.466  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.595   0.777  -1.054  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.668   1.513  -1.060  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.233   1.449  -1.062  1.00  0.00           H  
HETATM   15  H6  UNL     1       4.289  -0.607   0.041  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
END
Download

SMILES for HMDB0029719 (Methyl thiophene-2-carboxylate)

COC(=O)C1=CC=CS1
Download

INCHI for HMDB0029719 (Methyl thiophene-2-carboxylate)

InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl thiophene-2-carboxylic acidGenerator
2-(Carbomethoxy)thiopheneHMDB
2-(Methoxycarbonyl)thiopheneHMDB
2-Thiophenecarboxylic acid methyl esterHMDB
2-Thiophenecarboxylic acid, methyl esterHMDB
Methyl 2-thiophenecarboxylateHMDB
Methyl thenoateHMDB
Methyl-2-thiophene carboxylateHMDB
Thiophenate methylHMDB
Thiophenate-methylHMDB
Chemical FormulaC6H6O2S
Average Molecular Weight142.176
Monoisotopic Molecular Weight142.008850126
IUPAC Namemethyl thiophene-2-carboxylate
Traditional Namemethyl thiophene-2-carboxylate
CAS Registry Number5380-42-7
SMILES
COC(=O)C1=CC=CS1
InChI Identifier
InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChI KeyPGBFYLVIMDQYMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub ClassThiophene carboxylic acids and derivatives
Direct ParentThiophene carboxylic acids and derivatives
Alternative Parents
Substituents
  • Thiophene carboxylic acid or derivatives
  • Heteroaromatic compound
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point200.00 to 201.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2244 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.83Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.19 g/LALOGPS
logP1.75ALOGPS
logP1.89ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.97 m³·mol⁻¹ChemAxon
Polarizability13.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.92331661259
DarkChem[M-H]-124.10231661259
DeepCCS[M+H]+130.24730932474
DeepCCS[M-H]-128.11430932474
DeepCCS[M-2H]-163.75530932474
DeepCCS[M+Na]+138.31830932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl thiophene-2-carboxylateCOC(=O)C1=CC=CS11861.6Standard polar33892256
Methyl thiophene-2-carboxylateCOC(=O)C1=CC=CS11086.2Standard non polar33892256
Methyl thiophene-2-carboxylateCOC(=O)C1=CC=CS11163.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl thiophene-2-carboxylate EI-B (Non-derivatized)splash10-03di-2900000000-23886da092ff1745f6b52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl thiophene-2-carboxylate EI-B (Non-derivatized)splash10-03di-2900000000-23886da092ff1745f6b52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl thiophene-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4900000000-8faa1331cb341e722c4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl thiophene-2-carboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl thiophene-2-carboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 10V, Positive-QTOFsplash10-0006-0900000000-f3379548590a8b765b562016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 20V, Positive-QTOFsplash10-0006-0900000000-b974265dd84176fa401d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 40V, Positive-QTOFsplash10-03di-8900000000-680e65eeed74820a8c032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 10V, Negative-QTOFsplash10-0006-0900000000-4c140557bc2199d767c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 20V, Negative-QTOFsplash10-0006-0900000000-bbf6e6a55104f492bd482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 40V, Negative-QTOFsplash10-0a4i-9000000000-190d75eb8b4e3a5fda4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 10V, Positive-QTOFsplash10-0006-3900000000-ca992094de6c9a07dbb32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 20V, Positive-QTOFsplash10-03di-4900000000-453a61a5e7f091f994672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 40V, Positive-QTOFsplash10-03di-7900000000-0fc587311081ddb0efc92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 10V, Negative-QTOFsplash10-001l-9800000000-203862a43179459632b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 20V, Negative-QTOFsplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl thiophene-2-carboxylate 40V, Negative-QTOFsplash10-001i-9000000000-67db116b44c13f91cd5c2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000913
KNApSAcK IDNot Available
Chemspider ID71660
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79340
PDB ID54D
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .