Showing metabocard for 2-thiophenemethanol (MMDBc0033474)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:10 UTC
Update Date2022-08-31 22:36:18 UTC
Metabolite IDMMDBc0033474
Metabolite Identification
Common Name2-thiophenemethanol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240c0a8d8>


  Mrv1652305261923552D          

  7  7  0  0  0  0            999 V2000
    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    1.9393    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
   -0.1467    2.3518    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240c0a8d8>

HMDB0032993
     RDKit          3D
2-Thiophenemethanol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2203    1.0011   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -0.1498    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -0.1993   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.3438    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    0.1808    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.5225   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -0.9283   -1.2400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.7256   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.0656    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.0771   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    0.8952    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.5709    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.7748   -1.0220 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
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240c0a8d8>


  Mrv1652305261923552D          

  7  7  0  0  0  0            999 V2000
    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    1.9393    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
   -0.1467    2.3518    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033474

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <INCHI_KEY>
ZPHGMBGIFODUMF-UHFFFAOYSA-N

> <FORMULA>
C5H6OS

> <MOLECULAR_WEIGHT>
114.166

> <EXACT_MASS>
114.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.559297715443586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(thiophen-2-yl)methanol

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1187774216666666

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5197989219363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0088399515450623

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxymethylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240c0a8d8>

HMDB0032993
     RDKit          3D
2-Thiophenemethanol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2203    1.0011   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -0.1498    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -0.1993   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.3438    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    0.1808    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.5225   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -0.9283   -1.2400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.7256   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.0656    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.0771   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    0.8952    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.5709    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.7748   -1.0220 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
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for #<Metabolite:0x00007f1240c0a8d8>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    4                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007f1240c0a8d8>

COMPND    HMDB0032993
HETATM    1  O1  UNL     1      -2.220   1.001  -0.644  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.820  -0.150   0.041  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.315  -0.199  -0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.595   0.344   0.807  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.891   0.181   0.530  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.206  -0.522  -0.605  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.676  -0.928  -1.240  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.843   0.726  -1.346  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.104  -0.066   1.102  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.220  -1.077  -0.415  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.237   0.895   1.699  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.729   0.571   1.148  1.00  0.00           H  
HETATM   13  H6  UNL     1       3.189  -0.775  -1.022  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4    4    7
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
END
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SMILES for #<Metabolite:0x00007f1240c0a8d8>

OCC1=CC=CS1
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INCHI for #<Metabolite:0x00007f1240c0a8d8>

InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
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SynonymsNot Available
Molecular FormulaC5H6OS
Average Mass114.166
Monoisotopic Mass114.013935504
IUPAC Name(thiophen-2-yl)methanol
Traditional Name2-hydroxymethylthiophene
CAS Registry Number636-72-6
SMILES
OCC1=CC=CS1
InChI Identifier
InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyZPHGMBGIFODUMF-UHFFFAOYSA-N