Showing metabocard for 2-Rhiopheneacetic acid (MMDBc0047648)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:50 UTC
Update Date2022-09-01 01:47:30 UTC
Metabolite IDMMDBc0047648
Metabolite Identification
Common Name2-Rhiopheneacetic acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb05d21418>

 
  Mrv0541 12191216192D          
 
  9  9  0  0  0  0            999 V2000
   12.4480   -9.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068  -10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5318  -10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7828   -9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1130   -8.9642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4918   -9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2063   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9208   -9.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2063  -10.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb05d21418>

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3D SDF for #<Metabolite:0x00007fdb05d21418>
 
  Mrv0541 12191216192D          
 
  9  9  0  0  0  0            999 V2000
   12.4480   -9.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068  -10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5318  -10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7828   -9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1130   -8.9642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4918   -9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2063   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9208   -9.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2063  -10.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047648

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

> <INCHI_KEY>
SMJRBWINMFUUDS-UHFFFAOYSA-N

> <FORMULA>
C6H6O2S

> <MOLECULAR_WEIGHT>
142.176

> <EXACT_MASS>
142.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.47581156980906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(thiophen-2-yl)acetic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.5238754783333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.546468155201299

> <JCHEM_PKA_STRONGEST_BASIC>
-8.101509645396412

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.255500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiolacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fdb05d21418>
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PDB for #<Metabolite:0x00007fdb05d21418>
HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0      23.236 -17.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.719 -19.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.259 -19.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.728 -17.632   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      24.478 -16.733   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      27.051 -16.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.385 -17.633   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      29.719 -16.863   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.385 -19.173   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00007fdb05d21418>
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SMILES for #<Metabolite:0x00007fdb05d21418>
OC(=O)CC1=CC=CS1
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INCHI for #<Metabolite:0x00007fdb05d21418>
InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
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Synonyms
ValueSource
2-Thiopheneacetic acidChEBI
Thiophene-2-acetic acidChEBI
THIOPHENEACETIC ACIDChEBI
2-Thienylacetic acidKegg
2-ThiopheneacetateGenerator
Thiophene-2-acetateGenerator
THIOPHENEACETateGenerator
2-ThienylacetateGenerator
2-RhiopheneacetateGenerator
Molecular FormulaC6H6O2S
Average Mass142.176
Monoisotopic Mass142.008850126
IUPAC Name2-(thiophen-2-yl)acetic acid
Traditional Namethiolacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC=CS1
InChI Identifier
InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChI KeySMJRBWINMFUUDS-UHFFFAOYSA-N