Showing metabocard for Cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate (MMDBc0049990)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:47:43 UTC
Update Date2022-09-01 02:17:47 UTC
Metabolite IDMMDBc0049990
Metabolite Identification
Common NameCis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece400fd88>

 
  Mrv1533006041523072D          
 
 11 11  0  0  1  0            999 V2000
   15.6460  -12.3485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3602  -12.7605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9286  -12.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460  -11.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263  -11.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3602  -13.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0708  -12.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9286  -13.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3602  -11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9354  -11.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460  -13.9998    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  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fece400fd88>

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3D SDF for #<Metabolite:0x00007fece400fd88>
 
  Mrv1533006041523072D          
 
 11 11  0  0  1  0            999 V2000
   15.6460  -12.3485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3602  -12.7605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9286  -12.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460  -11.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263  -11.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3602  -13.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0708  -12.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9286  -13.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3602  -11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9354  -11.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460  -13.9998    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  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049990

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1

> <INCHI_KEY>
PUCYIVFXTPWJDD-CAHLUQPWSA-N

> <FORMULA>
C7H8O4

> <MOLECULAR_WEIGHT>
156.137

> <EXACT_MASS>
156.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.893572213182438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5001080800000001

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.495551696880185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554497429776047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5421166045662256

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
38.6866

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fece400fd88>
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PDB for #<Metabolite:0x00007fece400fd88>
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      29.206 -23.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.539 -23.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.867 -23.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.206 -21.519   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      30.289 -21.968   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      30.539 -25.370   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      31.865 -23.051   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.867 -25.370   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      30.539 -20.756   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.879 -20.750   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      29.206 -26.133   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8                                                       
CONECT    4    1    9   10                                                  
CONECT    5    1                                                            
CONECT    6    2   11                                                       
CONECT    7    2                                                            
CONECT    8    3   11                                                       
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007fece400fd88>
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SMILES for #<Metabolite:0x00007fece400fd88>
O[C@H]1C=CC=C[C@]1(O)C(O)=O
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INCHI for #<Metabolite:0x00007fece400fd88>
InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1
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Synonyms
ValueSource
(1R,2S)-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylic acidChEBI
cis-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylateChEBI
cis-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acidChEBI
(1R,2S)-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylateGenerator
cis-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylic acidGenerator
cis-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylateGenerator
(1R,6S)-1,6-Dihydroxycyclohexa-2,4-dienecarboxylateGenerator
(1R,6S)-1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylic acidGenerator
Molecular FormulaC7H8O4
Average Mass156.137
Monoisotopic Mass156.042258738
IUPAC Name(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
Traditional Name(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
O[C@H]1C=CC=C[C@]1(O)C(O)=O
InChI Identifier
InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1
InChI KeyPUCYIVFXTPWJDD-CAHLUQPWSA-N