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Showing metabocard for Methyl n-acetylanthranilate (HMDB0032388)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:33 UTC
Update Date2023-02-21 17:22:01 UTC
HMDB IDHMDB0032388
Secondary Accession Numbers
  • HMDB32388
Metabolite Identification
Common NameMethyl n-acetylanthranilate
DescriptionMethyl n-acetylanthranilate, also known as 2-(acetylamino)-benzoic acid or methyl 2-(acetylamino)benzoate, 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. Based on a literature review very few articles have been published on Methyl n-acetylanthranilate.
Structure
Data?1677000121
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032388 (Methyl n-acetylanthranilate)


  Mrv0541 02241221512D          

 14 14  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 O   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 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
   -1.1994    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
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3D MOL for HMDB0032388 (Methyl n-acetylanthranilate)

HMDB0032388
     RDKit          3D
Methyl n-acetylanthranilate
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.3150    2.2843   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.9916   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.8614   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.9289   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.4784   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.5569   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -2.8306   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -3.1314    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -2.0610    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.7232    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.3206    0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.2468    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.5093    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.8068    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    2.6639   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.0064   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    2.3154   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -1.3246   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.6476   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -4.1587    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.2820    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    1.3142    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.2874    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    1.3891    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.8820    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0032388 (Methyl n-acetylanthranilate)


  Mrv0541 02241221512D          

 14 14  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 O   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 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
   -1.1994    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032388

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)

> <INCHI_KEY>
UYQKZKVNYKOXHG-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.738844741618266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-acetamidobenzoate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.864433147333333

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.54706495650612

> <JCHEM_PKA_STRONGEST_BASIC>
-4.485467380436943

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
52.9463

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-acetamidobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032388 (Methyl n-acetylanthranilate)

HMDB0032388
     RDKit          3D
Methyl n-acetylanthranilate
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.3150    2.2843   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.9916   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.8614   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.9289   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.4784   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.5569   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -2.8306   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -3.1314    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -2.0610    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.7232    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.3206    0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.2468    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.5093    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.8068    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    2.6639   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.0064   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    2.3154   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -1.3246   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.6476   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -4.1587    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.2820    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    1.3142    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.2874    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    1.3891    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.8820    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0032388 (Methyl n-acetylanthranilate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.239   3.556   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0032388 (Methyl n-acetylanthranilate)

COMPND    HMDB0032388
HETATM    1  C1  UNL     1       3.315   2.284  -0.719  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.770   0.992  -0.597  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.383   0.861  -0.297  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.765   1.929  -0.167  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.825  -0.478  -0.172  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.720  -1.557  -0.362  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.265  -2.831  -0.260  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.043  -3.131   0.024  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.896  -2.061   0.205  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.498  -0.723   0.115  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.425   0.321   0.313  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.788   0.247   0.606  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.566   1.509   0.771  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.408  -0.807   0.740  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.177   2.664  -1.755  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.822   3.006  -0.011  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.390   2.315  -0.491  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.767  -1.325  -0.589  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.991  -3.648  -0.414  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.367  -4.159   0.097  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.923  -2.282   0.428  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.063   1.314   0.234  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.075   2.287   0.130  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.597   1.389   0.367  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.542   1.882   1.802  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   12   22
CONECT   12   13   14   14
CONECT   13   23   24   25
END
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SMILES for HMDB0032388 (Methyl n-acetylanthranilate)

COC(=O)C1=CC=CC=C1NC(C)=O
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INCHI for HMDB0032388 (Methyl n-acetylanthranilate)

InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl N-acetylanthranilic acidGenerator
2-(Acetylamino)-benzoic acidHMDB
2-Acetylaminobenzoic acid, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl ester (8ci)HMDB
Benzoic acid, 2-(acetylamino)-, methyl esterHMDB
Methyl 2-(acetylamino)benzoateHMDB
Methyl N-acetoanthranilateHMDB
N-Acetyl methyl anthranilateHMDB
N-AcetylanthranilateHMDB
N-Acetylanthranilic acidHMDB
N-[2-(Methoxycarbonyl)phenyl]ethanimidateHMDB
Chemical FormulaC10H11NO3
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
IUPAC Namemethyl 2-acetamidobenzoate
Traditional Namemethyl 2-acetamidobenzoate
CAS Registry Number2719-08-6
SMILES
COC(=O)C1=CC=CC=C1NC(C)=O
InChI Identifier
InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)
InChI KeyUYQKZKVNYKOXHG-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
  • Benzoate ester
  • N-acetylarylamine
  • Anilide
  • Benzoyl
  • N-arylamide
  • Acetamide
  • Vinylogous amide
  • Methyl ester
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • 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 effect
Organoleptic effect
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
LogP1.65Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP1.46ALOGPS
logP1.86ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability19.74 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]+144.75631661259
DarkChem[M-H]-141.41731661259
DeepCCS[M+H]+143.15330932474
DeepCCS[M-H]-140.60530932474
DeepCCS[M-2H]-176.13830932474
DeepCCS[M+Na]+151.67530932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl n-acetylanthranilateCOC(=O)C1=CC=CC=C1NC(C)=O2381.8Standard polar33892256
Methyl n-acetylanthranilateCOC(=O)C1=CC=CC=C1NC(C)=O1716.9Standard non polar33892256
Methyl n-acetylanthranilateCOC(=O)C1=CC=CC=C1NC(C)=O1628.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl n-acetylanthranilate,1TMS,isomer #1COC(=O)C1=CC=CC=C1N(C(C)=O)[Si](C)(C)C1589.4Semi standard non polar33892256
Methyl n-acetylanthranilate,1TMS,isomer #1COC(=O)C1=CC=CC=C1N(C(C)=O)[Si](C)(C)C1698.5Standard non polar33892256
Methyl n-acetylanthranilate,1TBDMS,isomer #1COC(=O)C1=CC=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C1817.4Semi standard non polar33892256
Methyl n-acetylanthranilate,1TBDMS,isomer #1COC(=O)C1=CC=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C1906.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl n-acetylanthranilate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h4o-3900000000-09aca43ca7b5c7498a3d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl n-acetylanthranilate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 10V, Positive-QTOFsplash10-0f6x-0900000000-eaba09e47470374930712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 20V, Positive-QTOFsplash10-0udi-0900000000-40469fdcb699f98f88522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 40V, Positive-QTOFsplash10-0v4l-5900000000-db1d6b704d93ee53a7da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 10V, Negative-QTOFsplash10-0006-0900000000-5cf8c42a1b494186c4722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 20V, Negative-QTOFsplash10-0f6x-1900000000-2015760075b0b9e10b4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 40V, Negative-QTOFsplash10-0006-5900000000-94832726fcf935953d5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 10V, Negative-QTOFsplash10-00kf-0900000000-67f5fba599ea1a0c3abd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 20V, Negative-QTOFsplash10-001i-3900000000-c46cc8ef09860e69aaa42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 40V, Negative-QTOFsplash10-00kf-9500000000-24e3fde64de6865b69062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 10V, Positive-QTOFsplash10-0h93-0900000000-21e3e7f12cb00ab0491f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 20V, Positive-QTOFsplash10-00di-0900000000-f34df9b62ded49695d452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl n-acetylanthranilate 40V, Positive-QTOFsplash10-00xu-7900000000-bd6d6709de93fba62d532021-09-23Wishart 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
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009808
KNApSAcK IDNot Available
Chemspider ID16658
KEGG Compound IDC06332
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17623
PDB IDNot Available
ChEBI ID16803
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. (). EAFUS: Everything Added to Food in the United States.. .