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Showing metabocard for N-acetyl-5-aminosalicylic acid (HMDB0060602)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-06-15 17:46:47 UTC
Update Date2023-02-21 17:30:05 UTC
HMDB IDHMDB0060602
Secondary Accession Numbers
  • HMDB60602
Metabolite Identification
Common NameN-acetyl-5-aminosalicylic acid
DescriptionN-acetyl-5-aminosalicylic acid is a metabolite of mesalazine. Mesalazine, also known as mesalamine or 5-aminosalicylic acid (5-ASA), is an anti-inflammatory drug used to treat inflammatory bowel disease, such as ulcerative colitis and mild-to-moderate Crohn's disease. Mesalazine is a bowel-specific aminosalicylate drug that acts locally in the gut and has its predominant actions there, thereby having few systemic side effects. (Wikipedia)
Structure
Data?1677000605
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060602 (N-acetyl-5-aminosalicylic acid)


  Mrv0541 06151310462D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    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
    0.7145   -1.2375    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

HMDB0060602
     RDKit          3D
N-acetyl-5-aminosalicylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    4.2224   -0.3136   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -0.2617   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3955   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.0653    0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    0.0125    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.2133    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.2981    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.1900    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    0.2755    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.0071   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.1331   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.3130   -2.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.0480   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -0.0926   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.4883    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    0.5928   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -1.2074   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.0403    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    0.3021    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    0.4567    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    0.4190    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    0.7744   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.2492   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0060602 (N-acetyl-5-aminosalicylic acid)


  Mrv0541 06151310462D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    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
    0.7145   -1.2375    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060602

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(O)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <INCHI_KEY>
GEFDRROBUCULOD-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.556144148296696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetamido-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2149737696666667

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.25242045887262

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.615334428250849

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380363467081706

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
50.158100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

HMDB0060602
     RDKit          3D
N-acetyl-5-aminosalicylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    4.2224   -0.3136   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -0.2617   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3955   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.0653    0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    0.0125    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.2133    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.2981    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.1900    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    0.2755    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.0071   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.1331   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.3130   -2.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.0480   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -0.0926   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.4883    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    0.5928   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -1.2074   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.0403    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    0.3021    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    0.4567    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    0.4190    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    0.7744   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.2492   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

COMPND    HMDB0060602
HETATM    1  C1  UNL     1       4.222  -0.314  -0.583  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.739  -0.262  -0.785  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.315  -0.396  -1.938  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.920  -0.065   0.341  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.506   0.013   0.358  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.154   0.213   1.577  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.521   0.298   1.664  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.323   0.190   0.552  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.705   0.276   0.638  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.707  -0.007  -0.658  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.486  -0.133  -1.892  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.912  -0.313  -2.993  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.868  -0.048  -1.810  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.313  -0.093  -0.739  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.466  -0.488   0.493  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.669   0.593  -0.991  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.603  -1.207  -1.151  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.398   0.040   1.307  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.465   0.302   2.474  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.000   0.457   2.644  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.116   0.419   1.533  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.343   0.774  -2.163  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.146  -0.249  -1.712  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18
CONECT    5    6    6   14
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   10
CONECT    9   21
CONECT   10   11   14   14
CONECT   11   12   12   13
CONECT   13   22
CONECT   14   23
END
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SMILES for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

CC(=O)NC1=CC=C(O)C(=C1)C(O)=O
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INCHI for HMDB0060602 (N-acetyl-5-aminosalicylic acid)

InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Acetyl-5-aminosalicylateGenerator
5-AcetylaminosalicylateHMDB
N-Acetyl-5-aminosalicylic acid, monosodium saltHMDB
N-Acetyl-5-aminosalicylic acidMeSH
Chemical FormulaC9H9NO4
Average Molecular Weight195.1721
Monoisotopic Molecular Weight195.053157781
IUPAC Name5-acetamido-2-hydroxybenzoic acid
Traditional Name5-acetamido-2-hydroxybenzoic acid
CAS Registry Number51-59-2
SMILES
CC(=O)NC1=CC=C(O)C(=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
InChI KeyGEFDRROBUCULOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents
Substituents
  • Acylaminobenzoic acid or derivatives
  • Acetanilide
  • Hydroxybenzoic acid
  • Salicylic acid
  • Salicylic acid or derivatives
  • Benzoic acid
  • N-acetylarylamine
  • Anilide
  • Benzoyl
  • N-arylamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Acetamide
  • Vinylogous acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.93 g/LALOGPS
logP1.4ALOGPS
logP1.21ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.62ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.16 m³·mol⁻¹ChemAxon
Polarizability18.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.56331661259
DarkChem[M-H]-142.96331661259
DeepCCS[M+H]+137.6830932474
DeepCCS[M-H]-134.7230932474
DeepCCS[M-2H]-171.26630932474
DeepCCS[M+Na]+146.80530932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-139.632859911
AllCCS[M+Na-2H]-140.232859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-acetyl-5-aminosalicylic acidCC(=O)NC1=CC=C(O)C(=C1)C(O)=O3120.9Standard polar33892256
N-acetyl-5-aminosalicylic acidCC(=O)NC1=CC=C(O)C(=C1)C(O)=O1942.3Standard non polar33892256
N-acetyl-5-aminosalicylic acidCC(=O)NC1=CC=C(O)C(=C1)C(O)=O2077.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-acetyl-5-aminosalicylic acid,1TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C12103.2Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,1TMS,isomer #2CC(=O)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C12051.9Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,1TMS,isomer #3CC(=O)N(C1=CC=C(O)C(C(=O)O)=C1)[Si](C)(C)C1980.7Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,2TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C12110.4Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,2TMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O)=C1)[Si](C)(C)C1984.3Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,2TMS,isomer #3CC(=O)N(C1=CC=C(O)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C1934.5Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,3TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2002.6Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,3TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2062.7Standard non polar33892256
N-acetyl-5-aminosalicylic acid,3TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2089.3Standard polar33892256
N-acetyl-5-aminosalicylic acid,1TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C12376.5Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,1TBDMS,isomer #2CC(=O)NC1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C12346.1Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,1TBDMS,isomer #3CC(=O)N(C1=CC=C(O)C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C2241.8Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,2TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C12629.9Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,2TBDMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C2484.5Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,2TBDMS,isomer #3CC(=O)N(C1=CC=C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2406.0Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,3TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2636.7Semi standard non polar33892256
N-acetyl-5-aminosalicylic acid,3TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2624.1Standard non polar33892256
N-acetyl-5-aminosalicylic acid,3TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2498.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-5-aminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-788568304a3fcb1212fc2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-5-aminosalicylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00e9-4092000000-adfef2d04d46a30ddaf22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-5-aminosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-5-aminosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid LC-ESI-QFT , negative-QTOFsplash10-0udi-0900000000-1e2f1bce4213b28a08b12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid LC-ESI-QFT , positive-QTOFsplash10-004s-0900000000-3d690c93bc0cd137133a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 35V, Negative-QTOFsplash10-0udi-0900000000-1e626a1ea4a9d218625a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 35V, Positive-QTOFsplash10-004s-0900000000-09ddbe27b47765828bdf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Positive-QTOFsplash10-002r-0900000000-efb5e2918aaffb85b7c02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Positive-QTOFsplash10-002b-0900000000-5a8bb7813f5fead99f642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 30V, Positive-QTOFsplash10-000i-0900000000-1a846d2e9239182a92782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Positive-QTOFsplash10-000i-0900000000-bf8e0d2800b3ac3084f82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Positive-QTOFsplash10-0udj-0900000000-2502f94152ad7435d7992016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Positive-QTOFsplash10-0udi-0900000000-8fe82461a601d6889e092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Positive-QTOFsplash10-0zgi-3900000000-b44f554108b57c1c658e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Negative-QTOFsplash10-0f6x-0900000000-1be3bca40296d0ac1b392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Negative-QTOFsplash10-0udi-0900000000-60d134a7eebe401ea0352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Negative-QTOFsplash10-0a4i-2900000000-bc8a4061be51b5a858b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Positive-QTOFsplash10-0f9j-0900000000-6fd2e59833a14933fdb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Positive-QTOFsplash10-000i-0900000000-4dc8b12a502c6b8d9ab82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Positive-QTOFsplash10-0a4l-8900000000-cd2a7e9d392ad30f3b042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 10V, Negative-QTOFsplash10-0udl-0900000000-b80ce383de5e955e24092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 20V, Negative-QTOFsplash10-0zfr-0900000000-92302fe30467bdc8a2e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-5-aminosalicylic acid 40V, Negative-QTOFsplash10-0a59-0900000000-05197b74499be813eb5e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Irritable bowel syndrome
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Ulcerative colitis
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
  2. Marchesi JR, Holmes E, Khan F, Kochhar S, Scanlan P, Shanahan F, Wilson ID, Wang Y: Rapid and noninvasive metabonomic characterization of inflammatory bowel disease. J Proteome Res. 2007 Feb;6(2):546-51. [PubMed:17269711 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65512
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available