Showing metabocard for (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol (MMDBc0054026)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:46:58 UTC
Update Date2022-09-01 02:26:43 UTC
Metabolite IDMMDBc0054026
Metabolite Identification
Common Name(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92340149b0>

 
  Mrv1533006041518522D          
 
  9  9  0  0  1  0            999 V2000
   17.1006   -9.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3853   -9.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036  -10.5281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7933   -9.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6372   -9.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3627   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4109  -10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7831  -10.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6547  -10.5449    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92340149b0>

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3D SDF for #<Metabolite:0x00007f92340149b0>
 
  Mrv1533006041518522D          
 
  9  9  0  0  1  0            999 V2000
   17.1006   -9.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3853   -9.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036  -10.5281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7933   -9.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6372   -9.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3627   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4109  -10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7831  -10.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6547  -10.5449    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054026

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=C[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1

> <INCHI_KEY>
FTZZKLFGNQOODA-NKWVEPMBSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.155

> <EXACT_MASS>
126.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.144145708541652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.037122734333333296

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.808817576767677

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.345603226963558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3415365651426683

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
36.8442

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluene-cis-dihydrodiol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92340149b0>
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PDB for #<Metabolite:0x00007f92340149b0>
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      31.921 -18.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.586 -17.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.927 -19.652   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.214 -17.316   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      29.189 -18.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.544 -15.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.634 -20.419   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      33.195 -20.351   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      29.222 -19.684   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1                                                            
CONECT    5    2    9                                                       
CONECT    6    2                                                            
CONECT    7    3    9                                                       
CONECT    8    3                                                            
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00007f92340149b0>
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SMILES for #<Metabolite:0x00007f92340149b0>
CC1=CC=C[C@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007f92340149b0>
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1
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Synonyms
ValueSource
Toluene-cis-1,2-dihydrodiolChEBI
Toluene-cis-dihydrodiolChEBI
(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolKEGG
Molecular FormulaC7H10O2
Average Mass126.155
Monoisotopic Mass126.068079562
IUPAC Name(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol
Traditional Nametoluene-cis-dihydrodiol
CAS Registry NumberNot Available
SMILES
CC1=CC=C[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1
InChI KeyFTZZKLFGNQOODA-NKWVEPMBSA-N