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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:58:53 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039500

Secondary Accession Numbers

HMDB39500

Metabolite Identification

Common Name

N-Malonyltryptophan

Description

N-Malonyltryptophan belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Malonyltryptophan has been detected, but not quantified in, several different foods, such as garden tomatoes (Solanum lycopersicum), herbs and spices, opium poppies (Papaver somniferum), and pulses. This could make N-malonyltryptophan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Malonyltryptophan.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039500
     RDKit          3D
N-Malonyltryptophan
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.4672   -1.3003    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -1.0120    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -1.1632   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -0.5331   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.4104    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -0.7297    1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    0.0443   -0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.1433    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.7498   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.8616   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -1.8337    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.6109    0.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.5092    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    0.1374    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.2467   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    1.7359   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.0715   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0485   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.5740    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.4558   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.0234    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.4162   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.4314   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.2663   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.3121   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.2365    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.7553   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -0.4160   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -2.6597    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.1595    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.2283    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    1.7863   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    2.6027   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    1.4470   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    2.8885    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
M  END


  Mrv0541 02241209412D          

 21 22  0  0  0  0            999 V2000
   -1.6957   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -2.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    0.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    2.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039500

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
OVEAWSPZRGBTSS-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O5

> <MOLECULAR_WEIGHT>
290.2714

> <EXACT_MASS>
290.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.89197540605339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyacetamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8874520950000001

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.205958104902131

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5150888337811983

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053641428002946

> <JCHEM_POLAR_SURFACE_AREA>
119.49

> <JCHEM_REFRACTIVITY>
71.9907

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-carboxyacetamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039500
     RDKit          3D
N-Malonyltryptophan
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.4672   -1.3003    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -1.0120    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -1.1632   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -0.5331   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.4104    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -0.7297    1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    0.0443   -0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.1433    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.7498   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.8616   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -1.8337    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.6109    0.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.5092    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    0.1374    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.2467   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    1.7359   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.0715   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0485   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.5740    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.4558   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.0234    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.4162   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.4314   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.2663   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.3121   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.2365    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.7553   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -0.4160   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -2.6597    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.1595    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.2283    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    1.7863   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    2.6027   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    1.4470   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    2.8885    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
M  END

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  C   UNK     0      -3.165  -1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.256  -0.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.743  -0.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.141  -2.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.052  -3.369   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.566  -2.971   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.272  -3.811   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.076  -2.841   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.628  -1.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.788  -0.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.749  -0.191   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.520  -1.526   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.060  -1.526   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.520   1.141   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.060   1.141   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.830  -0.191   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.749  -2.861   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.830   2.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.371   2.476   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.141   3.811   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.141   1.141   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0039500
HETATM    1  O1  UNL     1       5.467  -1.300   1.686  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.624  -1.012   0.479  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.913  -1.163  -0.035  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.582  -0.533  -0.438  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.261  -0.410   0.195  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.149  -0.730   1.416  1.00  0.00           O  
HETATM    7  N1  UNL     1       2.110   0.044  -0.487  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.810   0.143   0.212  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.113  -0.750  -0.550  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.485  -0.862  -0.128  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.996  -1.834   0.721  1.00  0.00           C  
HETATM   12  N2  UNL     1      -3.308  -1.611   0.919  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.682  -0.509   0.218  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.874   0.137   0.057  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.965   1.247  -0.746  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.872   1.736  -1.405  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.684   1.071  -1.229  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.556  -0.049  -0.427  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.472   1.574   0.207  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.134   2.456  -0.403  1.00  0.00           O  
HETATM   21  O5  UNL     1      -0.630   2.023   0.908  1.00  0.00           O  
HETATM   22  H1  UNL     1       7.589  -0.416  -0.034  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.875   0.431  -0.902  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.524  -1.266  -1.275  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.184   0.312  -1.496  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.002  -0.237   1.245  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.424  -1.755  -0.589  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.017  -0.416  -1.638  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.467  -2.660   1.176  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.982  -2.159   1.505  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.778  -0.228   0.573  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.912   1.786  -0.893  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.887   2.603  -2.049  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.806   1.447  -1.745  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.106   2.888   0.697  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   23   24
CONECT    5    6    6    7
CONECT    7    8   25
CONECT    8    9   19   26
CONECT    9   10   27   28
CONECT   10   11   11   18
CONECT   11   12   29
CONECT   12   13   30
CONECT   13   14   14   18
CONECT   14   15   31
CONECT   15   16   16   32
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   19   20   20   21
CONECT   21   35
END

HMDB0039500
     RDKit          3D
N-Malonyltryptophan
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.4672   -1.3003    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -1.0120    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -1.1632   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -0.5331   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.4104    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -0.7297    1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    0.0443   -0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.1433    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.7498   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.8616   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -1.8337    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.6109    0.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.5092    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    0.1374    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.2467   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    1.7359   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    1.0715   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0485   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.5740    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.4558   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.0234    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.4162   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.4314   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.2663   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.3121   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.2365    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.7553   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -0.4160   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -2.6597    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.1595    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.2283    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    1.7863   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    2.6027   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    1.4470   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    2.8885    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Carboxyacetamido)-3-(1H-indol-3-yl)propanoic acid	ChEBI
N-Malonyl-tryptophan	ChEBI
2-(2-Carboxyacetamido)-3-(1H-indol-3-yl)propanoate	Generator
2-[(2-Carboxy-1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propanoate	HMDB

Chemical Formula

C₁₄H₁₄N₂O₅

Average Molecular Weight

290.2714

Monoisotopic Molecular Weight

290.090271568

IUPAC Name

2-(2-carboxyacetamido)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-(2-carboxyacetamido)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

29399-11-9

SMILES

OC(=O)CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O

InChI Identifier

InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)

InChI Key

OVEAWSPZRGBTSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Indolyl carboxylic acid derivative
3-alkylindole
Indole
Indole or derivatives
Dicarboxylic acid or derivatives
Substituted pyrrole
Benzenoid
1,3-dicarbonyl compound
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039500)
Cytoplasm (HMDB: HMDB0039500)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039500)

Source

Exogenous

Food

Food (HMDB: HMDB0039500)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Herb and spice

Spice

Opium poppy (FooDB: FOOD00438)

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039500)
Fabaceae (HMDB: HMDB0039500)

Not Available

Nutrient (HMDB: HMDB0039500)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.89	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.99 m³·mol⁻¹	ChemAxon
Polarizability	27.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.247	31661259
DarkChem	[M-H]-	163.453	31661259
DeepCCS	[M+H]+	165.006	30932474
DeepCCS	[M-H]-	162.648	30932474
DeepCCS	[M-2H]-	195.534	30932474
DeepCCS	[M+Na]+	171.099	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.8	32859911
AllCCS	[M+NH4]+	168.2	32859911
AllCCS	[M+Na]+	169.0	32859911
AllCCS	[M-H]-	166.3	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Malonyltryptophan	OC(=O)CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O	4351.3	Standard polar	33892256
N-Malonyltryptophan	OC(=O)CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O	2041.6	Standard non polar	33892256
N-Malonyltryptophan	OC(=O)CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O	2860.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Malonyltryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	2818.2	Semi standard non polar	33892256
N-Malonyltryptophan,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CC(=O)O	2807.5	Semi standard non polar	33892256
N-Malonyltryptophan,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CC(=O)O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	2827.0	Semi standard non polar	33892256
N-Malonyltryptophan,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(NC(=O)CC(=O)O)C(=O)O)C2=CC=CC=C21	2803.3	Semi standard non polar	33892256
N-Malonyltryptophan,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2795.3	Semi standard non polar	33892256
N-Malonyltryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2828.4	Semi standard non polar	33892256
N-Malonyltryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2824.3	Semi standard non polar	33892256
N-Malonyltryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CC(=O)O	2793.4	Semi standard non polar	33892256
N-Malonyltryptophan,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CC(=O)O)[Si](C)(C)C	2806.2	Semi standard non polar	33892256
N-Malonyltryptophan,2TMS,isomer #6	C[Si](C)(C)N(C(=O)CC(=O)O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2802.8	Semi standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2831.2	Semi standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2731.5	Standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2804.3	Semi standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2670.0	Standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2814.1	Semi standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2805.7	Standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CC(=O)O)[Si](C)(C)C	2805.5	Semi standard non polar	33892256
N-Malonyltryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CC(=O)O)[Si](C)(C)C	2756.8	Standard non polar	33892256
N-Malonyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2828.4	Semi standard non polar	33892256
N-Malonyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2767.6	Standard non polar	33892256
N-Malonyltryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3095.6	Semi standard non polar	33892256
N-Malonyltryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)CC(=O)O	3092.0	Semi standard non polar	33892256
N-Malonyltryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC(=O)O)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3093.8	Semi standard non polar	33892256
N-Malonyltryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(NC(=O)CC(=O)O)C(=O)O)C2=CC=CC=C21	3055.8	Semi standard non polar	33892256
N-Malonyltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3345.6	Semi standard non polar	33892256
N-Malonyltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3343.5	Semi standard non polar	33892256
N-Malonyltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3292.2	Semi standard non polar	33892256
N-Malonyltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CC(=O)O	3273.8	Semi standard non polar	33892256
N-Malonyltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CC(=O)O)[Si](C)(C)C(C)(C)C	3340.2	Semi standard non polar	33892256
N-Malonyltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CC(=O)O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3293.5	Semi standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3556.2	Semi standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3329.5	Standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3437.8	Semi standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3249.4	Standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3483.2	Semi standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3331.4	Standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CC(=O)O)[Si](C)(C)C(C)(C)C	3492.1	Semi standard non polar	33892256
N-Malonyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CC(=O)O)[Si](C)(C)C(C)(C)C	3301.8	Standard non polar	33892256
N-Malonyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3624.7	Semi standard non polar	33892256
N-Malonyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Malonyltryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-053l-5940000000-264b37a6cf0eebbfd6e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Malonyltryptophan GC-MS (2 TMS) - 70eV, Positive	splash10-00y0-9316100000-f70dcee73556a467ae90	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Malonyltryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Malonyltryptophan 6V, Positive-QTOF	splash10-052b-0950000000-ea020894ddaac7f81fb5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Malonyltryptophan 6V, Negative-QTOF	splash10-0002-0090000000-2badaf878362323490f1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 10V, Positive-QTOF	splash10-0znc-0290000000-677c4ce778b72d8af9ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 20V, Positive-QTOF	splash10-0pb9-2980000000-85c5e6129e98c0ace076	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 40V, Positive-QTOF	splash10-001i-1900000000-f0b3da08bd5bb0f5afc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 10V, Negative-QTOF	splash10-000j-1190000000-8b025a4cda8ee96fe961	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 20V, Negative-QTOF	splash10-0f6t-3590000000-c92e1c4829b6a4eaa0d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 40V, Negative-QTOF	splash10-0aor-9510000000-83d59e239be1567ea0e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 10V, Negative-QTOF	splash10-000i-0970000000-d95f7fa4b71b68025ecd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 20V, Negative-QTOF	splash10-014l-9840000000-ae3608182db2f1ef5031	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 40V, Negative-QTOF	splash10-00kf-8910000000-cf75faff429da4987b7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 10V, Positive-QTOF	splash10-0a4u-0290000000-945f9f9146439b728fe2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 20V, Positive-QTOF	splash10-0a4r-0910000000-b33cfb7fd547b3834377	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Malonyltryptophan 40V, Positive-QTOF	splash10-053r-1900000000-ef5e1303ef2c170f0c5e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019107

KNApSAcK ID

C00000118

Chemspider ID

4371010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5199636

PDB ID

Not Available

ChEBI ID

142268

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Malonyltryptophan (HMDB0039500)

MOL for HMDB0039500 (N-Malonyltryptophan)

3D MOL for HMDB0039500 (N-Malonyltryptophan)

3D SDF for HMDB0039500 (N-Malonyltryptophan)

3D-SDF for HMDB0039500 (N-Malonyltryptophan)

PDB for HMDB0039500 (N-Malonyltryptophan)

3D PDB for HMDB0039500 (N-Malonyltryptophan)

SMILES for HMDB0039500 (N-Malonyltryptophan)

INCHI for HMDB0039500 (N-Malonyltryptophan)

Structure for HMDB0039500 (N-Malonyltryptophan)

3D Structure for HMDB0039500 (N-Malonyltryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra