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Showing metabocard for 4-Acetamidosalicylic acid (HMDB0246329)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:21:24 UTC
Update Date2021-09-26 22:55:21 UTC
HMDB IDHMDB0246329
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Acetamidosalicylic acid
Description4-Acetamidosalicylic acid, also known as p-acetamidosalicylate or 4-azetaminosalizylsaeure, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review a small amount of articles have been published on 4-Acetamidosalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-acetamidosalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Acetamidosalicylic 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 HMDB0246329 (4-Acetamidosalicylic acid)


  Mrv1652309112101212D          

 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
    0.0000    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
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3D MOL for HMDB0246329 (4-Acetamidosalicylic acid)

HMDB0246329
     RDKit          3D
4-Acetamidosalicylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.1470    0.4087    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.6712   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -1.7258   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -0.4601   -0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.2414   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.2984   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.0765   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.2118   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    0.4403   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.7013    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    0.3766   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.2832    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    0.5878    2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    0.0651    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    1.4129    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.1723    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.6968   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.5390   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.1318   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    0.0434   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.6556    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.1046    1.8509 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
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 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
 11 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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3D SDF for HMDB0246329 (4-Acetamidosalicylic acid)


  Mrv1652309112101212D          

 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
    0.0000    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246329

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YBTVSGCNBZPRBD-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.696622933565358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.2149737696666667

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.546355889601063

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.877417560825605

> <JCHEM_PKA_STRONGEST_BASIC>
-4.433642834117628

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
50.158100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamidosalicylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246329 (4-Acetamidosalicylic acid)

HMDB0246329
     RDKit          3D
4-Acetamidosalicylic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.1470    0.4087    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.6712   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -1.7258   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -0.4601   -0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.2414   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.2984   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.0765   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.2118   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    0.4403   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.7013    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    0.3766   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.2832    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    0.5878    2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    0.0651    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    1.4129    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.3776   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.1723    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.6968   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.5390   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.1318   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228    0.0434   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.6556    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.1046    1.8509 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
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 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
 11 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0246329 (4-Acetamidosalicylic 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  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  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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   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                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0246329 (4-Acetamidosalicylic acid)

COMPND    HMDB0246329
HETATM    1  C1  UNL     1      -4.147   0.409   0.410  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.208  -0.671  -0.176  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.815  -1.726  -0.579  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.900  -0.460  -0.232  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.545  -0.241  -0.289  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.259  -0.298  -1.401  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.625  -0.076  -1.367  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.205   0.212  -0.170  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.635   0.440  -0.079  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.146   0.701   1.044  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.456   0.377  -1.169  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.422   0.283   0.993  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.086   0.588   2.185  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.094   0.065   0.943  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.647   1.413   0.285  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.042   0.378  -0.229  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.407   0.172   1.448  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.698  -1.697  -0.791  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.217  -0.539  -2.361  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.236  -0.132  -2.280  1.00  0.00           H  
HETATM   21  H7  UNL     1       5.423   0.043  -1.087  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.584   0.656   3.050  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.545   0.105   1.851  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   12
CONECT    9   10   10   11
CONECT   11   21
CONECT   12   13   14   14
CONECT   13   22
CONECT   14   23
END
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SMILES for HMDB0246329 (4-Acetamidosalicylic acid)

CC(=O)NC1=CC(O)=C(C=C1)C(O)=O
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INCHI for HMDB0246329 (4-Acetamidosalicylic acid)

InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(Acetylamino)-2-hydroxybenzoic acidChEBI
4-AzetaminosalizylsaeureChEBI
Acide 4-acetaminosalicyliqueChEBI
N-Acetyl-4-aminosalicyclic acidChEBI
N-Acetyl-p-aminosalicylic acidChEBI
p-Acetamidosalicylic acidChEBI
4-(Acetylamino)-2-hydroxybenzoateGenerator
N-Acetyl-4-aminosalicyclateGenerator
N-Acetyl-p-aminosalicylateGenerator
p-AcetamidosalicylateGenerator
4-AcetamidosalicylateGenerator
Chemical FormulaC9H9NO4
Average Molecular Weight195.174
Monoisotopic Molecular Weight195.053157774
IUPAC Name4-acetamido-2-hydroxybenzoic acid
Traditional Name4-acetamidosalicylic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC(O)=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)
InChI KeyYBTVSGCNBZPRBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.18ALOGPS
logP1.21ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
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
Polarizability18.7 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]+138.83730932474
DeepCCS[M-H]-135.83630932474
DeepCCS[M-2H]-172.41530932474
DeepCCS[M+Na]+147.95430932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-142.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9059 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.3 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1129.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid282.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid70.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid160.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid51.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid284.2 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 Acid424.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)121.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid626.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid141.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1036.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid226.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid235.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate588.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA244.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water263.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Acetamidosalicylic acidCC(=O)NC1=CC(O)=C(C=C1)C(O)=O3248.1Standard polar33892256
4-Acetamidosalicylic acidCC(=O)NC1=CC(O)=C(C=C1)C(O)=O1949.8Standard non polar33892256
4-Acetamidosalicylic acidCC(=O)NC1=CC(O)=C(C=C1)C(O)=O2128.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Acetamidosalicylic acid,3TMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C2009.4Semi standard non polar33892256
4-Acetamidosalicylic acid,3TMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C2061.7Standard non polar33892256
4-Acetamidosalicylic acid,3TMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C2093.3Standard polar33892256
4-Acetamidosalicylic acid,3TBDMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2648.1Semi standard non polar33892256
4-Acetamidosalicylic acid,3TBDMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2620.7Standard non polar33892256
4-Acetamidosalicylic acid,3TBDMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2503.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f77-3900000000-57e88fcfebe2f31922262021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidosalicylic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidosalicylic acid 10V, Positive-QTOFsplash10-0f6t-0900000000-9952d943f3ca127e14e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidosalicylic acid 20V, Positive-QTOFsplash10-0fba-0900000000-5edb904a76105356af382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidosalicylic acid 40V, Positive-QTOFsplash10-107l-9800000000-9ce28fbdea1129987d522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidosalicylic acid 10V, Negative-QTOFsplash10-0udi-0900000000-62a1b144ff92f022f02e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidosalicylic acid 20V, Negative-QTOFsplash10-0zfr-0900000000-e82c29e260b9c79d3aa42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidosalicylic acid 40V, Negative-QTOFsplash10-06rx-9300000000-d4b76edbcb5e871331e32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID58955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65509
PDB IDNot Available
ChEBI ID63816
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1874401
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 ]