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Showing metabocard for Acetyl 4-aminosalicylic acid (HMDB0247923)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:04:32 UTC
Update Date2021-09-26 22:57:52 UTC
HMDB IDHMDB0247923
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcetyl 4-aminosalicylic acid
DescriptionAcetyl 4-aminosalicylic acid, also known as acpas, belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid. Based on a literature review a small amount of articles have been published on Acetyl 4-aminosalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetyl 4-aminosalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetyl 4-aminosalicylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247923 (Acetyl 4-aminosalicylic acid)


  Mrv1652309112103042D          

 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 O   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
    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for HMDB0247923 (Acetyl 4-aminosalicylic acid)

HMDB0247923
     RDKit          3D
Acetyl 4-aminosalicylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.4150   -1.4502    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.9736   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -1.0214   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -0.4599    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.0278    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -0.9427    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.5880    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.5265    0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.7092   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    1.6691   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    1.2668    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.2385    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    3.4435   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    1.8627    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -1.5714    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -0.6708   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -2.4189   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -1.9669    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.8340    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -1.8763   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.9948   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    2.6955   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.4481    0.1431 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 14 23  1  0
M  END
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3D SDF for HMDB0247923 (Acetyl 4-aminosalicylic acid)


  Mrv1652309112103042D          

 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 O   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
    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247923

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C(C=CC(N)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13)

> <INCHI_KEY>
OGBZOXBEULJKHF-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.576753436061942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)-4-aminobenzoic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.40916374433333336

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.144791528695487

> <JCHEM_PKA_STRONGEST_BASIC>
2.1201072452861007

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
49.147000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-4-aminobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247923 (Acetyl 4-aminosalicylic acid)

HMDB0247923
     RDKit          3D
Acetyl 4-aminosalicylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.4150   -1.4502    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.9736   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -1.0214   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -0.4599    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.0278    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -0.9427    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.5880    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.5265    0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.7092   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    1.6691   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    1.2668    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.2385    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    3.4435   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    1.8627    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -1.5714    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -0.6708   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -2.4189   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -1.9669    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.8340    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -1.8763   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.9948   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    2.6955   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    2.4481    0.1431 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0247923 (Acetyl 4-aminosalicylic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   3.850   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   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    6   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 HMDB0247923 (Acetyl 4-aminosalicylic acid)

COMPND    HMDB0247923
HETATM    1  C1  UNL     1      -3.415  -1.450   0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.019  -0.974  -0.241  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.513  -1.021  -1.397  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.243  -0.460   0.807  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.051  -0.028   0.513  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.077  -0.943   0.608  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.390  -0.588   0.331  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.450  -1.526   0.427  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.616   0.709  -0.040  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.633   1.669  -0.153  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.325   1.267   0.135  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.740   2.239   0.031  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.513   3.444  -0.316  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.045   1.863   0.313  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.531  -1.571   1.121  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.094  -0.671  -0.338  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.579  -2.419  -0.489  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.854  -1.967   0.907  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.746  -1.834   1.369  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.896  -1.876  -0.419  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.639   0.995  -0.259  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.853   2.695  -0.453  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.837   2.448   0.143  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    8   19   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   23
END
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SMILES for HMDB0247923 (Acetyl 4-aminosalicylic acid)

CC(=O)OC1=C(C=CC(N)=C1)C(O)=O
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INCHI for HMDB0247923 (Acetyl 4-aminosalicylic acid)

InChI=1S/C9H9NO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Acetyl 4-aminosalicylateGenerator
AcPASHMDB
Acetyl 4-aminosalicylic acid, sodium saltHMDB
Acetyl-p-aminosalicylic acidHMDB
Acetyl-para-aminosalicylic acidHMDB
Chemical FormulaC9H9NO4
Average Molecular Weight195.174
Monoisotopic Molecular Weight195.053157774
IUPAC Name2-(acetyloxy)-4-aminobenzoic acid
Traditional Name2-(acetyloxy)-4-aminobenzoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=C(C=CC(N)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9NO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13)
InChI KeyOGBZOXBEULJKHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylsalicylic acids
Alternative Parents
Substituents
  • Acylsalicylic acid
  • Aminobenzoic acid
  • Aminobenzoic acid or derivatives
  • Phenol ester
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Aniline or substituted anilines
  • Dicarboxylic acid or derivatives
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Amino acid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.45ALOGPS
logP0.41ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)2.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.15 m³·mol⁻¹ChemAxon
Polarizability18.58 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
DeepCCS[M+H]+137.59630932474
DeepCCS[M-H]-134.7630932474
DeepCCS[M-2H]-171.1230932474
DeepCCS[M+Na]+146.65930932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-139.232859911
AllCCS[M+HCOO]-139.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.2493 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1098.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid299.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid52.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid260.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid311.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)115.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid736.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid231.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid996.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate433.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA222.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water169.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetyl 4-aminosalicylic acidCC(=O)OC1=C(C=CC(N)=C1)C(O)=O3187.1Standard polar33892256
Acetyl 4-aminosalicylic acidCC(=O)OC1=C(C=CC(N)=C1)C(O)=O1939.1Standard non polar33892256
Acetyl 4-aminosalicylic acidCC(=O)OC1=C(C=CC(N)=C1)C(O)=O1941.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acetyl 4-aminosalicylic acid,2TMS,isomer #1CC(=O)OC1=CC(N[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C2028.5Semi standard non polar33892256
Acetyl 4-aminosalicylic acid,2TMS,isomer #1CC(=O)OC1=CC(N[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C2077.0Standard non polar33892256
Acetyl 4-aminosalicylic acid,2TMS,isomer #1CC(=O)OC1=CC(N[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C2349.0Standard polar33892256
Acetyl 4-aminosalicylic acid,2TMS,isomer #2CC(=O)OC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C(=O)O1973.0Semi standard non polar33892256
Acetyl 4-aminosalicylic acid,2TMS,isomer #2CC(=O)OC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C(=O)O2137.0Standard non polar33892256
Acetyl 4-aminosalicylic acid,2TMS,isomer #2CC(=O)OC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C(=O)O2406.4Standard polar33892256
Acetyl 4-aminosalicylic acid,3TMS,isomer #1CC(=O)OC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C1998.7Semi standard non polar33892256
Acetyl 4-aminosalicylic acid,3TMS,isomer #1CC(=O)OC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C2044.3Standard non polar33892256
Acetyl 4-aminosalicylic acid,3TMS,isomer #1CC(=O)OC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C2180.7Standard polar33892256
Acetyl 4-aminosalicylic acid,2TBDMS,isomer #1CC(=O)OC1=CC(N[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C2444.9Semi standard non polar33892256
Acetyl 4-aminosalicylic acid,2TBDMS,isomer #1CC(=O)OC1=CC(N[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C2457.3Standard non polar33892256
Acetyl 4-aminosalicylic acid,2TBDMS,isomer #1CC(=O)OC1=CC(N[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C2549.7Standard polar33892256
Acetyl 4-aminosalicylic acid,2TBDMS,isomer #2CC(=O)OC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O2444.7Semi standard non polar33892256
Acetyl 4-aminosalicylic acid,2TBDMS,isomer #2CC(=O)OC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O2506.2Standard non polar33892256
Acetyl 4-aminosalicylic acid,2TBDMS,isomer #2CC(=O)OC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O2532.9Standard polar33892256
Acetyl 4-aminosalicylic acid,3TBDMS,isomer #1CC(=O)OC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C2637.5Semi standard non polar33892256
Acetyl 4-aminosalicylic acid,3TBDMS,isomer #1CC(=O)OC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C2657.3Standard non polar33892256
Acetyl 4-aminosalicylic acid,3TBDMS,isomer #1CC(=O)OC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C2530.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl 4-aminosalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f76-5900000000-b7e15789b44743f541df2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl 4-aminosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl 4-aminosalicylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl 4-aminosalicylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl 4-aminosalicylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl 4-aminosalicylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl 4-aminosalicylic acid 10V, Positive-QTOFsplash10-0f72-0900000000-62918e193ccdfe6612a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl 4-aminosalicylic acid 20V, Positive-QTOFsplash10-000i-0900000000-b18848757419c20ab4de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl 4-aminosalicylic acid 40V, Positive-QTOFsplash10-000i-3900000000-fc22e6d61974670c08842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl 4-aminosalicylic acid 10V, Negative-QTOFsplash10-0udi-0900000000-301f0785961cdae6084b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl 4-aminosalicylic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-6c93a713edddb26c20092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl 4-aminosalicylic acid 40V, Negative-QTOFsplash10-0a4i-2900000000-0a65ac8e3b7f8351fc5c2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID129661
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound147034
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]