Showing metabocard for 1,3,8-trihydroxynaphthalene (MMDBc0054143)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:54:57 UTC
Update Date2022-09-01 02:27:30 UTC
Metabolite IDMMDBc0054143
Metabolite Identification
Common Name1,3,8-trihydroxynaphthalene
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f8324927148>

 
  Mrv1533006081517372D          
 
 13 14  0  0  0  0            999 V2000
   12.6857   -9.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857  -10.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020   -9.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695   -9.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056  -10.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695  -10.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220   -9.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3982   -8.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645   -9.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695   -8.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1107  -10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645  -10.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8082  -10.8041    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f8324927148>

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3D SDF for #<Metabolite:0x00007f8324927148>
 
  Mrv1533006081517372D          
 
 13 14  0  0  0  0            999 V2000
   12.6857   -9.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857  -10.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020   -9.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695   -9.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056  -10.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695  -10.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220   -9.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3982   -8.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645   -9.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695   -8.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1107  -10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645  -10.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8082  -10.8041    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054143

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC2=C(C(O)=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H

> <INCHI_KEY>
USWUTUCXLQBQCG-UHFFFAOYSA-N

> <FORMULA>
C10H8O3

> <MOLECULAR_WEIGHT>
176.171

> <EXACT_MASS>
176.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.306433603695424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,3,8-triol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
2.052026607666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.699812440495645

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.580352060273277

> <JCHEM_PKA_STRONGEST_BASIC>
-5.649231745413027

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
48.45089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,8-trihydroxynaphthalene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f8324927148>
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PDB for #<Metabolite:0x00007f8324927148>
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      23.680 -17.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.680 -19.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.017 -17.011   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.343 -17.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.024 -20.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.343 -20.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.361 -17.788   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.010 -15.569   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.027 -17.795   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.343 -15.513   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.340 -19.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.027 -19.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      27.642 -20.168   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   11                                                       
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    4                                                            
CONECT   11    5   13    7                                                  
CONECT   12    6    9                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for #<Metabolite:0x00007f8324927148>
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SMILES for #<Metabolite:0x00007f8324927148>
OC1=CC2=C(C(O)=CC=C2)C(O)=C1
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INCHI for #<Metabolite:0x00007f8324927148>
InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H
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Synonyms
ValueSource
1,3,8-TrihydroxynaphthaleneChEBI
Molecular FormulaC10H8O3
Average Mass176.171
Monoisotopic Mass176.047344118
IUPAC Namenaphthalene-1,3,8-triol
Traditional Name1,3,8-trihydroxynaphthalene
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C(O)=CC=C2)C(O)=C1
InChI Identifier
InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H
InChI KeyUSWUTUCXLQBQCG-UHFFFAOYSA-N