Showing metabocard for alpha-Thiophenecarboxaldehyde (MMDBc0047764)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:32 UTC
Update Date2022-09-01 01:48:02 UTC
Metabolite IDMMDBc0047764
Metabolite Identification
Common Namealpha-Thiophenecarboxaldehyde
Description2-Thiophenecarboxaldehyde is a flavour ingredien
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be1c8da00>


  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 #<Metabolite:0x0000560be1c8da00>

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 #<Metabolite:0x0000560be1c8da00>


  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>
MMDBc0047764

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x0000560be1c8da00>

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 #<Metabolite:0x0000560be1c8da00>

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 #<Metabolite:0x0000560be1c8da00>

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 #<Metabolite:0x0000560be1c8da00>

O=CC1=CC=CS1
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INCHI for #<Metabolite:0x0000560be1c8da00>

InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
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SynonymsNot Available
Molecular FormulaC5H4OS
Average Mass112.15
Monoisotopic Mass111.99828544
IUPAC Namethiophene-2-carbaldehyde
Traditional Namethiophene-2-carboxaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC=CS1
InChI Identifier
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyCNUDBTRUORMMPA-UHFFFAOYSA-N