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Showing NP-Card for Salicyluric acid (NP0000510)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-10-07 20:39:59 UTC
NP-MRD IDNP0000510
Secondary Accession NumbersNone
Natural Product Identification
Common NameSalicyluric acid
DescriptionSalicyluric acid is an aryl glycine conjugate formed by the body to eliminate excess salicylates, including aspirin. Aspirin is rapidly hydrolysed to salicylic acid which is further metabolized to various compounds, including salicyluric acid (SU) as well as various acyl and phenolic glucuronides, and hydroxylated metabolites. SU is the major metabolite of SA excreted in urine and it is present in the urine of people who have not taken salicylate drugs, although it has no anti-inflammatory effects in humans or in animals. More salicyluric acid (SU) is excreted in the urine of vegetarians than in non-vegetarians, primarily because fruits and vegetables are important sources of dietary salicylates. However, significantly less (10-15X) SU is excreted by vegetarians than individuals taking low-dose aspirin (PMID: 12944546 ). The induction of the salicyluric acid formation is one of the saturable pathways of salicylate elimination. The formation of the methyl ester of salicyluric acid is observed during the quantitation of salicyluric acid and other salicylate metabolites in urine by high-pressure liquid chromatography. This methyl ester formation causes artificially low values for salicyluric acid and high values for salicylic acid. (PMID: 6101164 , 6857178 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000510 (Salicyluric acid)


  Mrv1652305271900282D          

 14 14  0  0  0  0            999 V2000
 9998.7414 9999.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4557 9999.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.1715 9999.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8853 9999.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6011 9999.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8853 9998.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.741410000.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.311910000.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0263 9999.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3119 9999.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5975 9999.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5974 9998.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3118 9997.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0263 9998.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for NP0000510 (Salicyluric acid)

HMDB0000840
     RDKit          3D
Salicyluric acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.7048    0.9842    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -0.0588    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -0.5454    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.7940   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.1833    0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -0.7400   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.8096   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2686   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.9548   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.4940   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.6362    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    1.3105    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    0.8499    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    1.6154    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.2377   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.9136   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.8266    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.6617    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.8439   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -1.0168   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.9871    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    2.2084    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    2.4337    1.8387 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

3D SDF for NP0000510 (Salicyluric acid)


  Mrv1652305271900282D          

 14 14  0  0  0  0            999 V2000
 9998.7414 9999.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4557 9999.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.1715 9999.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8853 9999.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6011 9999.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8853 9998.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.741410000.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.311910000.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0263 9999.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3119 9999.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5975 9999.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5974 9998.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3118 9997.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0263 9998.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <INCHI_KEY>
ONJSZLXSECQROL-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.402480744498597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.8719801626666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.195038343572135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2728802708317217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8536860417511458

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
48.098600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000510 (Salicyluric acid)

HMDB0000840
     RDKit          3D
Salicyluric acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.7048    0.9842    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -0.0588    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -0.5454    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.7940   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.1833    0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -0.7400   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.8096   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2686   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.9548   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.4940   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.6362    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    1.3105    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    0.8499    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    1.6154    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.2377   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.9136   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.8266    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.6617    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.8439   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -1.0168   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.9871    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    2.2084    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    2.4337    1.8387 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

PDB for NP0000510 (Salicyluric acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0    8664.3178665.718   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8665.6518664.948   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8666.9878665.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.3198664.948   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8669.6558665.718   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8668.3198663.409   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8664.3178667.258   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8661.6498667.258   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8662.9828664.948   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.6498665.718   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.3158664.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8660.3158663.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.6498662.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.9828663.408   0.000  0.00  0.00           C+0
CONECT    1    2    7    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1                                                            
CONECT    8   10                                                            
CONECT    9   10   14    1                                                  
CONECT   10    9   11    8                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for NP0000510 (Salicyluric acid)

COMPND    HMDB0000840
HETATM    1  O1  UNL     1       3.705   0.984   1.161  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.818  -0.059   0.467  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.093  -0.545   0.228  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.688  -0.794  -0.108  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.408  -0.183   0.214  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.209  -0.740  -0.245  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.295  -1.810  -0.959  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.140  -0.269  -0.022  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.235  -0.955  -0.560  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.504  -0.494  -0.339  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.764   0.636   0.404  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.707   1.311   0.932  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.402   0.850   0.713  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.419   1.615   1.298  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.616  -0.238  -0.593  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.836  -0.914  -1.196  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.703  -1.827   0.320  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.444   0.662   0.786  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.056  -1.844  -1.147  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.368  -1.017  -0.751  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.784   0.987   0.569  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.876   2.208   1.525  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.559   2.434   1.839  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14
CONECT   14   23
END
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SMILES for NP0000510 (Salicyluric acid)

OC(=O)CNC(=O)C1=C(O)C=CC=C1
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INCHI for NP0000510 (Salicyluric acid)

InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
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View in JSmol
Synonyms
ValueSource
N-(2-Hydroxybenzoyl)-glycineChEBI
N-SalicyloylglycineChEBI
O-Hydroxyhippuric acidChEBI
SalicyloylglycineChEBI
SalicylurateChEBI
O-HydroxyhippateGenerator
O-Hydroxyhippic acidGenerator
SalicylateGenerator
Salicylic acidGenerator
((2-Hydroxybenzoyl)amino)acetic acidHMDB
(2-Hydroxybenzoyl)glycineHMDB
2-HydroxybenzoylaminoacetateHMDB
2-Hydroxybenzoylaminoacetic acidHMDB
2-HydroxybenzoylglycineHMDB
2-HydroxyhippurateHMDB
2-Hydroxyhippuric acidHMDB
N-O-HydroxybenzoylglycineHMDB
O-Hydroxy-hippurateHMDB
O-Hydroxy-hippuric acidHMDB
O-HydroxyhippurateHMDB
Ortho-hydroxyhippurateHMDB
Ortho-hydroxyhippuric acidHMDB
SalicylglycineHMDB
[(2-Hydroxybenzoyl)amino]acetateHMDB
[(2-Hydroxybenzoyl)amino]acetic acidHMDB
Salicylurate, monosodium saltHMDB
N-(O-Hydroxybenzoyl)glycineHMDB
2-[(2-Hydroxybenzoyl)amino]acetic acidHMDB
2'-Hydroxyhippuric acidHMDB
N-(2-Hydroxybenzoyl)glycineMeSH, HMDB
Salicyluric acidGenerator
2-(2-Hydroxybenzamido)acetic acid
Chemical FormulaC9H9NO4
Average Mass195.1721 Da
Monoisotopic Mass195.05316 Da
IUPAC Name2-[(2-hydroxyphenyl)formamido]acetic acid
Traditional Namesalicyluric acid
CAS Registry Number487-54-7
SMILES
OC(=O)CNC(=O)C1=C(O)C=CC=C1
InChI Identifier
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
InChI KeyONJSZLXSECQROL-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
Substituents
  • Hippuric acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Salicylic acid or derivatives
  • Salicylamide
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point168 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility27180 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.95Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility4.04 g/LALOGPS
logP0.51ALOGPS
logP0.87ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.1 m³·mol⁻¹ChemAxon
Polarizability18.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000840
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010505
KNApSAcK IDC00052369
Chemspider ID9835
KEGG Compound IDC07588
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSalicyluric_acid
METLIN ID617
PubChem Compound10253
PDB IDNot Available
ChEBI ID9008
Good Scents IDrw1176861
References
General References
  1. Buskin JN, Upton RA, Williams RL: Improved liquid-chromatography of aspirin, salicylate, and salicyluric acid in plasma, with a modification for determining aspirin metabolites in urine. Clin Chem. 1982 May;28(5):1200-3. [PubMed:7074905 ]
  2. Cham BE, Bochner F, Imhoff DM, Johns D, Rowland M: Simultaneous liquid-chromatographic quantitation of salicylic acid, salicyluric acid, and gentisic acid in urine. Clin Chem. 1980 Jan;26(1):111-4. [PubMed:7356541 ]
  3. Sakurai M, Ohsako M, Nagano M, Nakamura C, Tsuzuki O, Ichikawa M, Matsumoto Y: [Effect of human serum albumin on transport of drugs through human erythrocyte membranes]. Yakugaku Zasshi. 1996 Aug;116(8):630-8. [PubMed:8831264 ]
  4. Pirker R, Huck CW, Popp M, Bonn GK: Simultaneous determination of gentisic, salicyluric and salicylic acid in human plasma using solid-phase extraction, liquid chromatography and electrospray ionization mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2004 Oct 5;809(2):257-64. [PubMed:15315774 ]
  5. Lares-Asseff I, Juarez-Olguin H, Flores-Perez J, Guille-Perez A, Vargas A: Pharmacokinetics and metabolic rates of acetyl salicylic acid and its metabolites in an Otomi ethnic group of Mexico. Biol Pharm Bull. 2004 May;27(5):706-9. [PubMed:15133250 ]
  6. Farid NA, Born GS, Kessler WV, Shaw SM, Lange WE: Improved colorimetric determination of salicylic acid and its metabolites in urine. Clin Chem. 1975 Jul;21(8):1167-8. [PubMed:1137922 ]
  7. Kershaw RA, Mays DC, Bianchine JR, Gerber N: Disposition of aspirin and its metabolites in the semen of man. J Clin Pharmacol. 1987 Apr;27(4):304-9. [PubMed:3680588 ]
  8. Lawrence JR, Peter R, Baxter GJ, Robson J, Graham AB, Paterson JR: Urinary excretion of salicyluric and salicylic acids by non-vegetarians, vegetarians, and patients taking low dose aspirin. J Clin Pathol. 2003 Sep;56(9):651-3. [PubMed:12944546 ]
  9. Arancibia JA, Olivieri AC, Escandar GM: First- and second-order multivariate calibration applied to biological samples: determination of anti-inflammatories in serum and urine. Anal Bioanal Chem. 2002 Oct;374(3):451-9. Epub 2002 Sep 11. [PubMed:12373394 ]
  10. Baxter GJ, Lawrence JR, Graham AB, Wiles D, Paterson JR: Identification and determination of salicylic acid and salicyluric acid in urine of people not taking salicylate drugs. Ann Clin Biochem. 2002 Jan;39(Pt 1):50-5. [PubMed:11853189 ]
  11. Day RO, Dromgoole SH, Furst DE, Hignite C, Paulus HE: Formation of methyl ester of salicyluric acid during quantitation of salicyluric acid in urine by high-pressure liquid chromatography. J Pharm Sci. 1981 Sep;70(9):1090-2. [PubMed:6101164 ]
  12. Olsson B: Decreasing serum salicylate concentrations during long-term administration of acetylsalicylic acid in healthy volunteers. Discussion of possible clinical implications. Scand J Rheumatol. 1983;12(2):81-4. [PubMed:6857178 ]