Showing metabocard for cis-1,2-dihydrobenzene-1,2-diol (MMDBc0054393)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:10:25 UTC
Update Date2022-09-01 02:28:53 UTC
Metabolite IDMMDBc0054393
Metabolite Identification
Common Namecis-1,2-dihydrobenzene-1,2-diol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92305cef58>

 
  Mrv1533006041518522D          
 
  8  8  0  0  1  0            999 V2000
   10.9462   -9.7214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9462  -10.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2311   -9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6539   -9.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311  -10.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -10.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197  -10.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92305cef58>

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3D SDF for #<Metabolite:0x00007f92305cef58>
 
  Mrv1533006041518522D          
 
  8  8  0  0  1  0            999 V2000
   10.9462   -9.7214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9462  -10.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2311   -9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6539   -9.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311  -10.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -10.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197  -10.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054393

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H]1C=CC=C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+

> <INCHI_KEY>
YDRSQRPHLBEPTP-OLQVQODUSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.030597538448863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-cyclohexa-3,5-diene-1,2-diol

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.2062385373333335

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.906934345595712

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.466901470170704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3377067768439073

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
32.562200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-benzeneglycol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92305cef58>
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PDB for #<Metabolite:0x00007f92305cef58>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      20.433 -18.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.433 -19.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.098 -17.381   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      21.754 -17.381   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.098 -20.472   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.761 -20.451   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.770 -18.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.770 -19.692   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    2    8                                                       
CONECT    6    2                                                            
CONECT    7    3    8                                                       
CONECT    8    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for #<Metabolite:0x00007f92305cef58>
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SMILES for #<Metabolite:0x00007f92305cef58>
O[C@H]1C=CC=C[C@H]1O
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INCHI for #<Metabolite:0x00007f92305cef58>
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+
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Synonyms
ValueSource
cis-1,2-Dihydrobenzene-1,2-diolChEBI
cis-BenzeneglycolChEBI
cis-Cyclohexa-3,5-diene-1,2-diolKEGG
cis-1,2-DihydrocatecholMeSH
Molecular FormulaC6H8O2
Average Mass112.128
Monoisotopic Mass112.052429498
IUPAC Name(1R,2S)-cyclohexa-3,5-diene-1,2-diol
Traditional Namecis-benzeneglycol
CAS Registry NumberNot Available
SMILES
O[C@H]1C=CC=C[C@H]1O
InChI Identifier
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+
InChI KeyYDRSQRPHLBEPTP-OLQVQODUSA-N