Showing metabocard for Scytalone (MMDBc0003493)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:31:00 UTC
Update Date2022-08-31 06:20:58 UTC
Metabolite IDMMDBc0003493
Metabolite Identification
Common NameScytalone
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f833efb4dc0>

 
  Mrv1533006081517182D          
 
 14 15  0  0  1  0            999 V2000
   12.9563  -10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -9.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6732  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -9.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695   -9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409  -10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3903  -10.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5409   -9.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -8.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3865   -9.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6658   -8.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8760  -10.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1371  -10.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f833efb4dc0>

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3D SDF for #<Metabolite:0x00007f833efb4dc0>
 
  Mrv1533006081517182D          
 
 14 15  0  0  1  0            999 V2000
   12.9563  -10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -9.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6732  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -9.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695   -9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409  -10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3903  -10.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5409   -9.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -8.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3865   -9.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6658   -8.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8760  -10.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1371  -10.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003493

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1CC(=O)C2=C(C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1

> <INCHI_KEY>
RTWVXIIKUFSDJB-ZETCQYMHSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.186

> <EXACT_MASS>
194.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.806526377543243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3,6,8-trihydroxy-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.0931829579999999

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.403367932288488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.760432657761878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847285041463751

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
49.803999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scytalone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f833efb4dc0>
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PDB for #<Metabolite:0x00007f833efb4dc0>
HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      24.185 -19.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.185 -17.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.853 -19.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.523 -19.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.853 -16.917   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.516 -16.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.543 -19.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.862 -19.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.543 -17.670   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.853 -15.397   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.855 -17.663   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.509 -15.376   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.302 -19.880   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      28.256 -20.047   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2   11   12                                                  
CONECT    7    3   13    9                                                  
CONECT    8    4   14   11                                                  
CONECT    9    5    7                                                       
CONECT   10    5                                                            
CONECT   11    6    8                                                       
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for #<Metabolite:0x00007f833efb4dc0>
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SMILES for #<Metabolite:0x00007f833efb4dc0>
O[C@@H]1CC(=O)C2=C(C1)C=C(O)C=C2O
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INCHI for #<Metabolite:0x00007f833efb4dc0>
InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1
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Synonyms
ValueSource
3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenoneKegg
3,4-dihydro-3,6,8-Trihydroxy-1(2H)naphthalenoneMeSH
3,4-dihydro-3,6,8-Trihydroxy-1-(2H)-naphthalenoneMeSH
ScytoloneMeSH
Molecular FormulaC10H10O4
Average Mass194.186
Monoisotopic Mass194.057908802
IUPAC Name(3S)-3,6,8-trihydroxy-1,2,3,4-tetrahydronaphthalen-1-one
Traditional Namescytalone
CAS Registry NumberNot Available
SMILES
O[C@@H]1CC(=O)C2=C(C1)C=C(O)C=C2O
InChI Identifier
InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1
InChI KeyRTWVXIIKUFSDJB-ZETCQYMHSA-N