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Showing metabocard for 2-Thiophenecarboxaldehyde (HMDB0029717)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:13 UTC
Update Date2023-02-21 17:19:06 UTC
HMDB IDHMDB0029717
Secondary Accession Numbers
  • HMDB29717
Metabolite Identification
Common Name2-Thiophenecarboxaldehyde
Description2-Thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienylaldehyde, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Thiophenecarboxaldehyde is a sulfurous tasting compound. 2-Thiophenecarboxaldehyde has been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 2-thiophenecarboxaldehyde a potential biomarker for the consumption of these foods. 2-Thiophenecarboxaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2-Thiophenecarboxaldehyde.
Structure
Data?1676999946
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029717 (2-Thiophenecarboxaldehyde)

  Mrv0541 02241217112D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for HMDB0029717 (2-Thiophenecarboxaldehyde)

HMDB0029717
     RDKit          3D
2-Thiophenecarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.9065   -0.6120    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.3664    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.2911    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.7865   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.5946   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.6598    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.5355    0.3539 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.3113    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.7561   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.4031   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.9882    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0029717 (2-Thiophenecarboxaldehyde)

  Mrv0541 02241217112D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029717

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H

> <INCHI_KEY>
CNUDBTRUORMMPA-UHFFFAOYSA-N

> <FORMULA>
C5H4OS

> <MOLECULAR_WEIGHT>
112.15

> <EXACT_MASS>
111.99828544

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.668777131821445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene-2-carbaldehyde

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.5986295336666663

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5208759426897895

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.5319

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene-2-carboxaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029717 (2-Thiophenecarboxaldehyde)

HMDB0029717
     RDKit          3D
2-Thiophenecarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.9065   -0.6120    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.3664    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.2911    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.7865   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.5946   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.6598    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.5355    0.3539 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.3113    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.7561   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.4031   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.9882    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0029717 (2-Thiophenecarboxaldehyde)

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  S   UNK     0      -0.846   1.154   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -2.386   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.386  -0.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.846  -1.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -0.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.462  -0.076   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.386   1.308   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0029717 (2-Thiophenecarboxaldehyde)

COMPND    HMDB0029717
HETATM    1  O1  UNL     1       2.906  -0.612   0.021  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.174   0.366   0.219  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.707   0.291   0.114  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.077  -0.787  -0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.403  -0.595  -0.230  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.865   0.660   0.052  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.432   1.536   0.354  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.605   1.311   0.478  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.424  -1.756  -0.409  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.119  -1.403  -0.472  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.919   0.988   0.071  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4    7
CONECT    4    5    9
CONECT    5    6    6   10
CONECT    6    7   11
END
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SMILES for HMDB0029717 (2-Thiophenecarboxaldehyde)

O=CC1=CC=CS1
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INCHI for HMDB0029717 (2-Thiophenecarboxaldehyde)

InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H4OS
Average Molecular Weight112.15
Monoisotopic Molecular Weight111.99828544
IUPAC Namethiophene-2-carbaldehyde
Traditional Namethiophene-2-carboxaldehyde
CAS Registry Number98-03-3
SMILES
O=CC1=CC=CS1
InChI Identifier
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyCNUDBTRUORMMPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point75.00 to 77.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility14400 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.02Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB000911
KNApSAcK IDNot Available
Chemspider ID7086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7364
PDB IDNot Available
ChEBI ID87301
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1181011
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.. .