Showing metabocard for salicylate (MMDBc0054663)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:23:14 UTC
Update Date2022-08-12 20:09:02 UTC
Metabolite IDMMDBc0054663
Metabolite Identification
Common Namesalicylate
Descriptionsalicylate, also known as sal or O-hydroxybenzoate, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. salicylate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on salicylate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb37949390>


  Mrv1533004241519152D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb37949390>

HMDB0302214
     RDKit          3D
Salicylates
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4157    1.7621   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    0.5765   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -0.4035    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.2707   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.0452    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.3727    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.3398    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.9759   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    1.2744   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.6102   -0.3273 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8807   -1.2572   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -1.8543    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.4162    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.5549    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.7739   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  CHG  1  10  -1
M  END
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3D SDF for #<Metabolite:0x00007fdb37949390>


  Mrv1533004241519152D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
MMDBc0054663

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1

> <INCHI_KEY>
YGSDEFSMJLZEOE-UHFFFAOYSA-M

> <FORMULA>
C7H5O3

> <MOLECULAR_WEIGHT>
137.115

> <EXACT_MASS>
137.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.466542398295577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carboxybenzen-1-olate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
45.845400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-carboxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb37949390>

HMDB0302214
     RDKit          3D
Salicylates
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4157    1.7621   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    0.5765   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -0.4035    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.2707   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.0452    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.3727    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.3398    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.9759   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    1.2744   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.6102   -0.3273 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8807   -1.2572   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -1.8543    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.4162    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.5549    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.7739   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  CHG  1  10  -1
M  END
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PDB for #<Metabolite:0x00007fdb37949390>

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fdb37949390>

COMPND    HMDB0302214
HETATM    1  O1  UNL     1       2.416   1.762  -0.237  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.030   0.577  -0.088  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.003  -0.403   0.027  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.617   0.271  -0.043  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.198  -1.045   0.122  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.143  -1.373   0.170  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.047  -0.340   0.048  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.654   0.976  -0.116  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.316   1.274  -0.161  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.065   2.610  -0.327  1.00  0.00           O1-
HETATM   11  H1  UNL     1       2.881  -1.257  -0.497  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.908  -1.854   0.217  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.465  -2.416   0.300  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.103  -0.555   0.081  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.390   1.774  -0.210  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
END
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SMILES for #<Metabolite:0x00007fdb37949390>

OC(=O)C1=CC=CC=C1[O-]
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INCHI for #<Metabolite:0x00007fdb37949390>

InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
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Synonyms
ValueSource
2-Hydroxybenzoic acid ion(1-)ChEBI
O-HydroxybenzoateChEBI
salChEBI
2-Hydroxybenzoate ion(1-)Generator
O-Hydroxybenzoic acidGenerator
Salicylic acidGenerator
Molecular FormulaC7H5O3
Average Mass137.115
Monoisotopic Mass137.024417601
IUPAC Name2-carboxybenzen-1-olate
Traditional Name2-carboxybenzenolate
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=CC=C1[O-]
InChI Identifier
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChI KeyYGSDEFSMJLZEOE-UHFFFAOYSA-M