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Showing metabocard for 2-Ethyl-5-methylthiophene (HMDB0029733)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:18 UTC
Update Date2023-02-21 17:19:10 UTC
HMDB IDHMDB0029733
Secondary Accession Numbers
  • HMDB29733
Metabolite Identification
Common Name2-Ethyl-5-methylthiophene
Description2-Ethyl-5-methylthiophene, also known as cefadroxil or 4-hydroxycephalexin, belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on 2-Ethyl-5-methylthiophene.
Structure
Data?1676999950
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029733 (2-Ethyl-5-methylthiophene)


  Mrv0541 05061304512D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029733 (2-Ethyl-5-methylthiophene)

HMDB0029733
     RDKit          3D
2-Ethyl-5-methylthiophene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7377    0.9321   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -0.4931   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.4086   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.4356   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -1.0885    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.2450    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.8754    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.9846   -0.0036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    1.5313   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.2713    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.9559   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.0043   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.0232    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -2.5082   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.8343    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    0.3243   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    0.7681    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    1.9078   -0.1632 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
Download

3D SDF for HMDB0029733 (2-Ethyl-5-methylthiophene)


  Mrv0541 05061304512D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029733

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

> <INCHI_KEY>
VOIVNYVBGCJFRW-UHFFFAOYSA-N

> <FORMULA>
C7H10S

> <MOLECULAR_WEIGHT>
126.219

> <EXACT_MASS>
126.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.734443385820821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-methylthiophene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.4899780526666673

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.071348501774796

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.8004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-5-methylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029733 (2-Ethyl-5-methylthiophene)

HMDB0029733
     RDKit          3D
2-Ethyl-5-methylthiophene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7377    0.9321   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -0.4931   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.4086   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.4356   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -1.0885    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.2450    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.8754    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.9846   -0.0036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    1.5313   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.2713    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.9559   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.0043   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.0232    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -2.5082   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.8343    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    0.3243   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    0.7681    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    1.9078   -0.1632 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0029733 (2-Ethyl-5-methylthiophene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    2    4    8                                                  
CONECT    7    3    5    8                                                  
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0029733 (2-Ethyl-5-methylthiophene)

COMPND    HMDB0029733
HETATM    1  C1  UNL     1      -2.738   0.932  -0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.224  -0.493  -0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.723  -0.409  -0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.178  -1.436  -0.044  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.492  -1.088   0.041  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.779   0.245   0.078  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.150   0.875   0.171  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.248   0.985  -0.004  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.048   1.531  -0.787  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.738   1.271   0.886  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.781   0.956  -0.544  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.455  -1.004  -1.130  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.606  -1.023   0.714  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.160  -2.508  -0.081  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.333  -1.834   0.081  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.787   0.324  -0.537  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.452   0.768   1.218  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.054   1.908  -0.163  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    8
CONECT    7   16   17   18
END
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SMILES for HMDB0029733 (2-Ethyl-5-methylthiophene)

CCC1=CC=C(C)S1
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INCHI for HMDB0029733 (2-Ethyl-5-methylthiophene)

InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-HydroxycephalexinMeSH
BL S 578MeSH
DuricefMeSH
4 HydroxycephalexinMeSH
BL-S 578MeSH
BL-S578MeSH
BLS 578MeSH
CefadroxilMeSH
CephadroxylMeSH
UltracefMeSH
Cefadroxil anhydrousMeSH
Cefadroxil monohydrateMeSH
BL S578MeSH
BidocefMeSH
2-Ethyl-5-methyl-thiopheneHMDB
2-Methyl-5-ethyl-thiopheneHMDB
Chemical FormulaC7H10S
Average Molecular Weight126.219
Monoisotopic Molecular Weight126.05032101
IUPAC Name2-ethyl-5-methylthiophene
Traditional Name2-ethyl-5-methylthiophene
CAS Registry Number40323-88-4
SMILES
CCC1=CC=C(C)S1
InChI Identifier
InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
InChI KeyVOIVNYVBGCJFRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub Class2,5-disubstituted thiophenes
Direct Parent2,5-disubstituted thiophenes
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point158.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility119 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.348 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.48ALOGPS
logP3.49ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.8 m³·mol⁻¹ChemAxon
Polarizability14.73 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]+125.06831661259
DarkChem[M-H]-121.66331661259
DeepCCS[M+H]+134.37130932474
DeepCCS[M-H]-132.16230932474
DeepCCS[M-2H]-167.95930932474
DeepCCS[M+Na]+142.9830932474
AllCCS[M+H]+121.532859911
AllCCS[M+H-H2O]+116.732859911
AllCCS[M+NH4]+126.032859911
AllCCS[M+Na]+127.332859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-5-methylthiopheneCCC1=CC=C(C)S11247.3Standard polar33892256
2-Ethyl-5-methylthiopheneCCC1=CC=C(C)S1949.4Standard non polar33892256
2-Ethyl-5-methylthiopheneCCC1=CC=C(C)S1964.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-5-methylthiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-5900000000-7901b393cd77af5763d92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-5-methylthiophene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-5-methylthiophene 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 - 2-Ethyl-5-methylthiophene 10V, Positive-QTOFsplash10-004i-1900000000-4a96c1063a09639de1f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 20V, Positive-QTOFsplash10-004i-5900000000-8fe0a105abe286691b222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 40V, Positive-QTOFsplash10-0uxs-9100000000-d25f7e781af3ce4bbf902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 10V, Negative-QTOFsplash10-004i-7900000000-03285e3f3b848d017aee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 20V, Negative-QTOFsplash10-004i-6900000000-c07ac4be9e1174574f542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 40V, Negative-QTOFsplash10-00lr-9000000000-65b0f9b80abea4bfd70b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 10V, Positive-QTOFsplash10-004i-4900000000-cde7b53923e9bb7428b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 20V, Positive-QTOFsplash10-004j-9600000000-d353a815e66498accd1d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 40V, Positive-QTOFsplash10-0lxt-9000000000-2b74667522cd3aba944c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 10V, Negative-QTOFsplash10-004i-2900000000-5e3c82f744a5c48a810c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 20V, Negative-QTOFsplash10-056s-9500000000-8b4902279fee399c0ef92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-methylthiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-48d4be46ca6ab6bc7d012021-09-23Wishart 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
  • Membrane
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 IDFDB000929
KNApSAcK IDNot Available
Chemspider ID454439
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583851
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.. .