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Showing metabocard for 3-Ethylthiophene (HMDB0035385)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:21:51 UTC
Update Date2023-02-21 17:24:47 UTC
HMDB IDHMDB0035385
Secondary Accession Numbers
  • HMDB35385
Metabolite Identification
Common Name3-Ethylthiophene
Description3-Ethylthiophene 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. Based on a literature review very few articles have been published on 3-Ethylthiophene.
Structure
Data?1677000287
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035385 (3-Ethylthiophene)

  Mrv0541 05061308252D          

  7  7  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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    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
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035385 (3-Ethylthiophene)

HMDB0035385
     RDKit          3D
3-Ethylthiophene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8867    0.4406    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.3160   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.3154   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.6381   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.5238   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -0.9181    0.8658 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.3347    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    1.4026    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.1303    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.6218    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.1877   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.3306   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.5119   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.2234   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -2.2047    0.9982 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  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0035385 (3-Ethylthiophene)

  Mrv0541 05061308252D          

  7  7  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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    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
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035385

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3

> <INCHI_KEY>
SLDBAXYJAIRQMX-UHFFFAOYSA-N

> <FORMULA>
C6H8S

> <MOLECULAR_WEIGHT>
112.193

> <EXACT_MASS>
112.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.595008848115734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylthiophene

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.711677823333333

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.26598624211816

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.806000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0035385 (3-Ethylthiophene)

HMDB0035385
     RDKit          3D
3-Ethylthiophene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8867    0.4406    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.3160   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.3154   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.6381   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.5238   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -0.9181    0.8658 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.3347    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    1.4026    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.1303    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.6218    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.1877   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.3306   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.5119   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.2234   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -2.2047    0.9982 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  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0035385 (3-Ethylthiophene)

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    2    3    5                                                  
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0035385 (3-Ethylthiophene)

COMPND    HMDB0035385
HETATM    1  C1  UNL     1      -1.887   0.441   0.438  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.120  -0.316  -0.629  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.330  -0.315  -0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.203   0.638  -0.511  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.483   0.524  -0.037  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.427  -0.918   0.866  1.00  0.00           S  
HETATM    7  C6  UNL     1       0.794  -1.335   0.621  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.325   1.403   0.589  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.790  -0.130   1.382  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.934   0.622   0.138  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.165   0.188  -1.602  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.499  -1.331  -0.704  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.932   1.512  -1.154  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.326   1.223  -0.220  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.225  -2.205   0.998  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    7    7
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7
CONECT    7   15
END
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SMILES for HMDB0035385 (3-Ethylthiophene)

CCC1=CSC=C1
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INCHI for HMDB0035385 (3-Ethylthiophene)

InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Ethyl-thiopheneHMDB
Chemical FormulaC6H8S
Average Molecular Weight112.193
Monoisotopic Molecular Weight112.034670946
IUPAC Name3-ethylthiophene
Traditional Nameethylthiophene
CAS Registry Number1795-01-3
SMILES
CCC1=CSC=C1
InChI Identifier
InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
InChI KeySLDBAXYJAIRQMX-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
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-89.1 °CNot Available
Boiling Point136.00 to 138.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility417.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.802 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB014060
KNApSAcK IDNot Available
Chemspider ID67111
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74530
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1577601
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.. .