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Showing metabocard for Ethyl N-methylanthranilate (HMDB0033763)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:31:29 UTC
Update Date2023-02-21 17:23:35 UTC
HMDB IDHMDB0033763
Secondary Accession Numbers
  • HMDB33763
Metabolite Identification
Common NameEthyl N-methylanthranilate
DescriptionEthyl N-methylanthranilate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl N-methylanthranilate is a sweet, mandarin, and petitgrain tasting compound. Based on a literature review very few articles have been published on Ethyl N-methylanthranilate.
Structure
Data?1677000215
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033763 (Ethyl N-methylanthranilate)


  Mrv0541 05061307202D          

 13 13  0  0  0  0            999 V2000
   -2.8579    0.8250    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
   -2.1434    1.2375    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 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
    1.4289    0.8250    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
   -0.7145    1.2375    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    2.0625    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
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033763 (Ethyl N-methylanthranilate)

HMDB0033763
     RDKit          3D
Ethyl N-methylanthranilate
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.4217    0.7392   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.2192   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.3559   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.3372   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -1.4153   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.2352    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    1.4874    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    2.1177    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.5490    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.3394    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.3197    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -1.5695   -0.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -2.1472   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    0.6389    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    0.3635   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    1.7803   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.1857   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.4464   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.9426    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    3.0800    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    2.0253    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.1453    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -2.0939   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -1.3574   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -2.3496    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -3.0680   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0033763 (Ethyl N-methylanthranilate)


  Mrv0541 05061307202D          

 13 13  0  0  0  0            999 V2000
   -2.8579    0.8250    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
   -2.1434    1.2375    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 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
    1.4289    0.8250    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
   -0.7145    1.2375    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    2.0625    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
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033763

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC=CC=C1NC

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3

> <INCHI_KEY>
WBSWYVBUGLBCOV-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.691461692633954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(methylamino)benzoate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.456308862

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.585362608121745

> <JCHEM_PKA_STRONGEST_BASIC>
2.136621539594826

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
53.02570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033763 (Ethyl N-methylanthranilate)

HMDB0033763
     RDKit          3D
Ethyl N-methylanthranilate
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.4217    0.7392   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.2192   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.3559   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.3372   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -1.4153   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.2352    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    1.4874    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    2.1177    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.5490    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.3394    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.3197    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -1.5695   -0.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -2.1472   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    0.6389    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    0.3635   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    1.7803   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.1857   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.4464   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.9426    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    3.0800    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    2.0253    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.1453    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -2.0939   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -1.3574   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -2.3496    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -3.0680   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0033763 (Ethyl N-methylanthranilate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   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  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1   13                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9   10                                                  
CONECT    9    7    8   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    2    9                                                       
CONECT   12   10                                                            
CONECT   13    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0033763 (Ethyl N-methylanthranilate)

COMPND    HMDB0033763
HETATM    1  C1  UNL     1       4.422   0.739  -0.324  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.295  -0.219  -0.652  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.107   0.356  -0.157  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.920  -0.337  -0.335  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.975  -1.415  -0.916  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.313   0.235   0.165  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.263   1.487   0.821  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.364   2.118   1.331  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.611   1.549   1.229  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.686   0.339   0.599  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.557  -0.320   0.070  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.738  -1.570  -0.564  1.00  0.00           N  
HETATM   13  C10 UNL     1      -3.084  -2.147  -0.656  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.587   0.639   0.787  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.322   0.364  -0.824  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.171   1.780  -0.535  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.514  -1.186  -0.136  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.246  -0.446  -1.737  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.734   1.943   0.903  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.301   3.080   1.831  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.503   2.025   1.624  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.647  -0.145   0.496  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.955  -2.094  -0.966  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.713  -1.357  -1.142  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.523  -2.350   0.322  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.034  -3.068  -1.230  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12
CONECT   12   13   23
CONECT   13   24   25   26
END
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SMILES for HMDB0033763 (Ethyl N-methylanthranilate)

CCOC(=O)C1=CC=CC=C1NC
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INCHI for HMDB0033763 (Ethyl N-methylanthranilate)

InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl N-methylanthranilic acidGenerator
Benzoic acid, 2-(methylamino)-, ethyl esterHMDB
Ethy N-methylanthranilateHMDB
Ethyl 2-(methylamino)benzoateHMDB
Ethyl 2-(methylamino)benzoic acidGenerator
Chemical FormulaC10H13NO2
Average Molecular Weight179.2157
Monoisotopic Molecular Weight179.094628665
IUPAC Nameethyl 2-(methylamino)benzoate
Traditional Nameethyl 2-(methylamino)benzoate
CAS Registry Number35472-56-1
SMILES
CCOC(=O)C1=CC=CC=C1NC
InChI Identifier
InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3
InChI KeyWBSWYVBUGLBCOV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoyl
  • Aniline or substituted anilines
  • Phenylalkylamine
  • Secondary aliphatic/aromatic amine
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point39 °CNot Available
Boiling Point278.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.224 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.62 g/LALOGPS
logP2.15ALOGPS
logP2.46ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)19.59ChemAxon
pKa (Strongest Basic)2.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.03 m³·mol⁻¹ChemAxon
Polarizability19.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.26731661259
DarkChem[M-H]-138.70731661259
DeepCCS[M+H]+138.2330932474
DeepCCS[M-H]-135.13730932474
DeepCCS[M-2H]-171.71730932474
DeepCCS[M+Na]+147.2530932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-141.132859911
AllCCS[M+HCOO]-142.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl N-methylanthranilateCCOC(=O)C1=CC=CC=C1NC2084.0Standard polar33892256
Ethyl N-methylanthranilateCCOC(=O)C1=CC=CC=C1NC1517.6Standard non polar33892256
Ethyl N-methylanthranilateCCOC(=O)C1=CC=CC=C1NC1474.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl N-methylanthranilate,1TMS,isomer #1CCOC(=O)C1=CC=CC=C1N(C)[Si](C)(C)C1543.7Semi standard non polar33892256
Ethyl N-methylanthranilate,1TMS,isomer #1CCOC(=O)C1=CC=CC=C1N(C)[Si](C)(C)C1622.7Standard non polar33892256
Ethyl N-methylanthranilate,1TBDMS,isomer #1CCOC(=O)C1=CC=CC=C1N(C)[Si](C)(C)C(C)(C)C1741.3Semi standard non polar33892256
Ethyl N-methylanthranilate,1TBDMS,isomer #1CCOC(=O)C1=CC=CC=C1N(C)[Si](C)(C)C(C)(C)C1808.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl N-methylanthranilate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-c8adf6247d12526c97882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl N-methylanthranilate 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 - Ethyl N-methylanthranilate 10V, Positive-QTOFsplash10-001i-0900000000-adb59324c3a66cea87f02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 20V, Positive-QTOFsplash10-001i-0900000000-6fd517e0a489fbbc24af2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 40V, Positive-QTOFsplash10-0kcr-9800000000-01b5d7dfcc0915d8cfa02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 10V, Negative-QTOFsplash10-004i-0900000000-2ab5e576935ef7e90e662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 20V, Negative-QTOFsplash10-057i-1900000000-db7e314b21e83a8bbce12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 40V, Negative-QTOFsplash10-0a5c-7900000000-3bc9150084ef82c99a0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 10V, Negative-QTOFsplash10-004i-0900000000-a6800a2ecbda24cf0ea72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 20V, Negative-QTOFsplash10-0a4i-1900000000-2e592af475bc958c9d1a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 40V, Negative-QTOFsplash10-056r-9600000000-8f8fb96c2d72521b291f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 10V, Positive-QTOFsplash10-001i-0900000000-102de387f24e16d025342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 20V, Positive-QTOFsplash10-001i-0900000000-be2cd8095904e9e5887e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl N-methylanthranilate 40V, Positive-QTOFsplash10-0a4i-4900000000-9d7c1dacdcf17f6848852021-09-23Wishart 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 IDFDB011905
KNApSAcK IDNot Available
Chemspider ID23350909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101365
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .