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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3)transporters (2) Show 5 proteins XML

enzymes (3)transporters (2) Show 5 proteins

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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-03-08 13:09:08 UTC

Update Date

2022-09-22 18:34:16 UTC

HMDB ID

HMDB0001894

Secondary Accession Numbers

HMDB01894

Metabolite Identification

Common Name

Aspartame

Description

Aspartame is the name for an artificial, non-carbohydrate sweetener, aspartyl-phenylalanine-1-methyl ester; i.e., the methyl ester of the dipeptide of the amino acids aspartic acid and phenylalanine. It is marketed under a number of trademark names, such as Equal, and Canderel, and is an ingredient of approximately 6,000 consumer foods and beverages sold worldwide. It is commonly used in diet soft drinks, and is often provided as a table condiment. It is also used in some brands of chewable vitamin supplements. In the European Union, it is also known under the E number (additive code) E951. Aspartame is also one of the sugar substitutes used by diabetics. Upon ingestion, aspartame breaks down into several constituent chemicals, including the naturally-occurring essential amino acid phenylalanine which is a health hazard to the few people born with phenylketonuria, a congenital inability to process phenylalanine. Aspartic acid is an amino acid commonly found in foods. Approximately 40% of aspartame (by mass) is broken down into aspartic acid. Because aspartame is metabolized and absorbed very quickly (unlike aspartic acid-containing proteins in foods), it is known that aspartame could spike blood plasma levels of aspartate. Aspartic acid is in a class of chemicals known as excitotoxins. Abnormally high levels of excitotoxins have been shown in hundreds of animals studies to cause damage to areas of the brain unprotected by the blood-brain barrier and a variety of chronic diseases arising out of this neurotoxicity.

Structure

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

HMDB0001894
     RDKit          3D
Aspartame
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.3132   -3.0342   -3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -2.5143   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.5302   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.0566   -3.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.1102   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0160   -0.7451   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.3042    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -1.1677    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.7395    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    0.6021    3.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    1.4898    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0314    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.0974   -1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.2512   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -1.3495   -0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    0.8646   -1.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018    2.0465   -1.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.1987    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.3217   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8362   -1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    2.8353    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787   -2.6857   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -2.7281   -4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -4.1422   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -2.0525   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -1.6432    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625    0.0294   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.2065    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -1.4120    4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.9554    4.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.5576    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.7523    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.8359   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    0.5478   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.3499   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.8400   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.3096    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.4857    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    2.8802    1.6602 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  1
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
M  END

  Mrv1652305271900032D          

 21 21  0  0  0  0            999 V2000
   -4.5964   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4530   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3096   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
 10  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  1  0  0  0
  4 17  2  0  0  0  0
  6 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001894

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

> <INCHI_KEY>
IAOZJIPTCAWIRG-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56238070110503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-2.218210535836386

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17607698877404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5257229983189755

> <JCHEM_PKA_STRONGEST_BASIC>
8.52525108935207

> <JCHEM_POLAR_SURFACE_AREA>
118.71999999999998

> <JCHEM_REFRACTIVITY>
73.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartame

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001894
     RDKit          3D
Aspartame
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.3132   -3.0342   -3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -2.5143   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.5302   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.0566   -3.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.1102   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0160   -0.7451   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.3042    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -1.1677    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.7395    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    0.6021    3.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    1.4898    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0314    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.0974   -1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.2512   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -1.3495   -0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    0.8646   -1.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018    2.0465   -1.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.1987    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.3217   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8362   -1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    2.8353    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787   -2.6857   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -2.7281   -4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -4.1422   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -2.0525   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -1.6432    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625    0.0294   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.2065    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -1.4120    4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.9554    4.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.5576    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.7523    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.8359   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    0.5478   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.3499   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.8400   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.3096    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.4857    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    2.8802    1.6602 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  1
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -8.580  -1.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.246  -0.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.913  -1.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.579  -0.880   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.245  -1.650   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.912  -0.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.578  -1.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.756  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.089   1.430   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.756   0.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.089  -1.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.423  -0.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.423   0.660   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.580  -3.190   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.914  -0.880   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -5.913  -3.190   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -4.579   0.660   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.912   0.660   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.245   1.430   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.578   1.430   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.578   2.970   0.000  0.00  0.00           C+0
CONECT    1    2   14   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7   10   11                                                  
CONECT    9   10   13                                                       
CONECT   10    8    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13    9   12                                                       
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0001894
HETATM    1  C1  UNL     1      -3.313  -3.034  -3.185  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.578  -2.514  -2.122  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.611  -1.530  -2.245  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.355  -1.057  -3.353  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.934  -1.110  -0.972  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.016  -0.745  -0.011  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.553  -0.304   1.304  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.349  -1.168   2.356  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.909  -0.739   3.600  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.667   0.602   3.790  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.859   1.490   2.765  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.303   1.031   1.522  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.044  -0.097  -1.184  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.434  -0.251  -0.963  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.842  -1.349  -0.553  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.382   0.865  -1.213  1.00  0.00           C  
HETATM   17  N2  UNL     1       1.702   2.046  -1.685  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.169   1.199   0.024  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.105   2.322  -0.274  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.146   2.836  -1.424  1.00  0.00           O  
HETATM   21  O5  UNL     1       4.958   2.835   0.698  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.379  -2.686  -3.056  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.971  -2.728  -4.182  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.349  -4.142  -3.057  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.439  -2.052  -0.597  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.698  -1.643   0.059  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.663   0.029  -0.520  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.540  -2.206   2.198  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.747  -1.412   4.432  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.320   0.955   4.767  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.670   2.558   2.904  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.450   1.752   0.718  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.299   0.836  -1.532  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.097   0.548  -2.011  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.980   2.350  -0.987  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.213   1.840  -2.590  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.791   0.310   0.311  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.496   1.486   0.839  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.613   2.880   1.660  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   25
CONECT    6    7   26   27
CONECT    7    8    8   12
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   32
CONECT   13   14   33
CONECT   14   15   15   16
CONECT   16   17   18   34
CONECT   17   35   36
CONECT   18   19   37   38
CONECT   19   20   20   21
CONECT   21   39
END

HMDB0001894
     RDKit          3D
Aspartame
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.3132   -3.0342   -3.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -2.5143   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.5302   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.0566   -3.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.1102   -0.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0160   -0.7451   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.3042    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -1.1677    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.7395    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    0.6021    3.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    1.4898    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0314    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.0974   -1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.2512   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -1.3495   -0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    0.8646   -1.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018    2.0465   -1.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.1987    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.3217   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8362   -1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    2.8353    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787   -2.6857   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -2.7281   -4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -4.1422   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -2.0525   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -1.6432    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625    0.0294   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.2065    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -1.4120    4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.9554    4.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.5576    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.7523    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.8359   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    0.5478   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.3499   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.8400   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.3096    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.4857    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    2.8802    1.6602 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  1
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Methyl N-L-alpha-aspartyl-L-phenylalanate	ChEBI
3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester	ChEBI
3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid	ChEBI
AminoSweet	ChEBI
Asp-phe-ome	ChEBI
Aspartam	ChEBI
Aspartamo	ChEBI
Aspartamum	ChEBI
Aspartylphenylalanine methyl ester	ChEBI
e 951	ChEBI
L-Aspartyl-L-phenylalanine methyl ester	ChEBI
NutraSweet	ChEBI
Sanecta	ChEBI
1-Methyl N-L-a-aspartyl-L-phenylalanate	Generator
1-Methyl N-L-a-aspartyl-L-phenylalanic acid	Generator
1-Methyl N-L-alpha-aspartyl-L-phenylalanic acid	Generator
1-Methyl N-L-α-aspartyl-L-phenylalanate	Generator
1-Methyl N-L-α-aspartyl-L-phenylalanic acid	Generator
3-Amino-N-(a-carboxyphenethyl)succinamate N-methyl ester	Generator
3-Amino-N-(a-carboxyphenethyl)succinamic acid N-methyl ester	Generator
3-Amino-N-(alpha-carboxyphenethyl)succinamate N-methyl ester	Generator
3-Amino-N-(α-carboxyphenethyl)succinamate N-methyl ester	Generator
3-Amino-N-(α-carboxyphenethyl)succinamic acid N-methyl ester	Generator
3-Amino-N-(a-methoxycarbonylphenethyl) succinamate	Generator
3-Amino-N-(a-methoxycarbonylphenethyl) succinamic acid	Generator
3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamate	Generator
3-Amino-N-(α-methoxycarbonylphenethyl) succinamate	Generator
3-Amino-N-(α-methoxycarbonylphenethyl) succinamic acid	Generator
Canderel	HMDB
Dipeptide sweetener	HMDB
L-Aspartyl-L-3-phenylalanine methyl ester	HMDB
L-Aspartyl-L-phenylalanyl methyl ester	HMDB
Methyl aspartylphenylalanate	HMDB
Pal sweet	HMDB
Palsweet diet	HMDB
Sweet dipeptide	HMDB
Methyl aspartylphenylalanine	HMDB
Methyl ester, aspartylphenylalanine	HMDB
Muro brand OF aspartame	HMDB
Aspartame hermes brand	HMDB
Aspartame prodes brand	HMDB
Aspartylphenylalanine, methyl	HMDB
Goldswite	HMDB
Hermesetas gold	HMDB
Aspartame fuca brand	HMDB
Aspartame muro brand	HMDB
Diététiques et santé brand OF aspartame	HMDB
Fuca brand OF aspartame	HMDB
Prodes brand OF aspartame	HMDB
Tri sweet	HMDB
Gold, hermesetas	HMDB
Hermes brand OF aspartame	HMDB
Milisucre	HMDB
Nozucar	HMDB
Tri-sweet	HMDB
TriSweet	HMDB

Chemical Formula

C₁₄H₁₈N₂O₅

Average Molecular Weight

294.3031

Monoisotopic Molecular Weight

294.121571696

IUPAC Name

(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

Traditional Name

aspartame

CAS Registry Number

22839-47-0

SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

InChI Identifier

InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

InChI Key

IAOZJIPTCAWIRG-QWRGUYRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Methyl ester
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Organopnictogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:2877 )
methyl ester (CHEBI:2877 )
carboxylic acid (CHEBI:2877 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	246.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	166.713	30932474
[M+H]+	MetCCS_train_pos	169.636	30932474
[M-H]-	Not Available	166.713	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000047
[M+H]+	Not Available	169.982	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000047

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.22 m³·mol⁻¹	ChemAxon
Polarizability	29.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	171.822	31661259
DarkChem	[M-H]-	165.333	31661259
AllCCS	[M+H]+	168.591	32859911
AllCCS	[M-H]-	167.836	32859911
DeepCCS	[M+H]+	177.546	30932474
DeepCCS	[M-H]-	175.187	30932474
DeepCCS	[M-2H]-	209.023	30932474
DeepCCS	[M+Na]+	184.25	30932474
AllCCS	[M+H]+	168.6	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	171.5	32859911
AllCCS	[M+Na]+	172.3	32859911
AllCCS	[M-H]-	167.8	32859911
AllCCS	[M+Na-2H]-	168.1	32859911
AllCCS	[M+HCOO]-	168.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartame	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O	3964.0	Standard polar	33892256
Aspartame	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O	2099.6	Standard non polar	33892256
Aspartame	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O	2483.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartame,1TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C	2367.6	Semi standard non polar	33892256
Aspartame,1TMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C	2399.7	Semi standard non polar	33892256
Aspartame,1TMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	2369.4	Semi standard non polar	33892256
Aspartame,2TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2408.4	Semi standard non polar	33892256
Aspartame,2TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2426.9	Standard non polar	33892256
Aspartame,2TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	3352.8	Standard polar	33892256
Aspartame,2TMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2349.3	Semi standard non polar	33892256
Aspartame,2TMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2398.6	Standard non polar	33892256
Aspartame,2TMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3582.2	Standard polar	33892256
Aspartame,2TMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2407.4	Semi standard non polar	33892256
Aspartame,2TMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2440.4	Standard non polar	33892256
Aspartame,2TMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	3327.9	Standard polar	33892256
Aspartame,2TMS,isomer #4	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2525.7	Semi standard non polar	33892256
Aspartame,2TMS,isomer #4	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2496.4	Standard non polar	33892256
Aspartame,2TMS,isomer #4	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3426.6	Standard polar	33892256
Aspartame,3TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2404.9	Semi standard non polar	33892256
Aspartame,3TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2476.5	Standard non polar	33892256
Aspartame,3TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3053.8	Standard polar	33892256
Aspartame,3TMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2511.9	Semi standard non polar	33892256
Aspartame,3TMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2543.9	Standard non polar	33892256
Aspartame,3TMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3135.9	Standard polar	33892256
Aspartame,3TMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2522.0	Semi standard non polar	33892256
Aspartame,3TMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2559.3	Standard non polar	33892256
Aspartame,3TMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3134.0	Standard polar	33892256
Aspartame,4TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2559.2	Semi standard non polar	33892256
Aspartame,4TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2596.1	Standard non polar	33892256
Aspartame,4TMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2922.5	Standard polar	33892256
Aspartame,1TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C	2602.3	Semi standard non polar	33892256
Aspartame,1TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C	2599.7	Semi standard non polar	33892256
Aspartame,1TBDMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	2604.9	Semi standard non polar	33892256
Aspartame,2TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2829.7	Semi standard non polar	33892256
Aspartame,2TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2797.5	Standard non polar	33892256
Aspartame,2TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3447.6	Standard polar	33892256
Aspartame,2TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.4	Semi standard non polar	33892256
Aspartame,2TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.1	Standard non polar	33892256
Aspartame,2TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3633.5	Standard polar	33892256
Aspartame,2TBDMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2860.6	Semi standard non polar	33892256
Aspartame,2TBDMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2787.6	Standard non polar	33892256
Aspartame,2TBDMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3426.5	Standard polar	33892256
Aspartame,2TBDMS,isomer #4	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2983.3	Semi standard non polar	33892256
Aspartame,2TBDMS,isomer #4	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.7	Standard non polar	33892256
Aspartame,2TBDMS,isomer #4	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.8	Standard polar	33892256
Aspartame,3TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3060.9	Semi standard non polar	33892256
Aspartame,3TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.3	Standard non polar	33892256
Aspartame,3TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.1	Standard polar	33892256
Aspartame,3TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.9	Semi standard non polar	33892256
Aspartame,3TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3063.2	Standard non polar	33892256
Aspartame,3TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.3	Standard polar	33892256
Aspartame,3TBDMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.2	Semi standard non polar	33892256
Aspartame,3TBDMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3060.7	Standard non polar	33892256
Aspartame,3TBDMS,isomer #3	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.5	Standard polar	33892256
Aspartame,4TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3428.2	Semi standard non polar	33892256
Aspartame,4TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.1	Standard non polar	33892256
Aspartame,4TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartame GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9220000000-2625126bd17025b83933	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartame GC-MS (1 TMS) - 70eV, Positive	splash10-03di-5904000000-075be5fd36b94f425650	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartame 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 - Aspartame Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-00ns-0690000000-e92f66ca1ae82b0ccd81	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00di-2900000000-8eec324eec1e64466b1c	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-01b9-2900000000-e8415697953bc139924b	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame LC-ESI-qTof , Positive-QTOF	splash10-0080-0890000000-b2e2c2a89ceaf3d1f9db	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame LC-ESI-QTOF , positive-QTOF	splash10-00e9-0930000000-d8dbb5a34c019dc70708	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame , positive-QTOF	splash10-0080-0890000000-b2e2c2a89ceaf3d1f9db	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 40V, Negative-QTOF	splash10-0007-9300000000-752aa89264f270a0fa05	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 20V, Negative-QTOF	splash10-0uka-6970000000-013c7cbdca3d99b6f9fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame -1V, Positive-QTOF	splash10-00e9-0930000000-d8dbb5a34c019dc70708	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 40V, Positive-QTOF	splash10-00di-4900000000-44d957a1f7597badb988	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 10V, Negative-QTOF	splash10-0j4i-0290000000-13341a263598276b7250	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 10V, Positive-QTOF	splash10-001r-0590000000-892944c774f24420614a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 20V, Positive-QTOF	splash10-00di-1910000000-d608ab28a66f1df0e8ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 20V, Negative-QTOF	splash10-0fdn-7960000000-f6a714d56477fcabf6fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 30V, Negative-QTOF	splash10-00r7-9510000000-4252f225428cba6bb01b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 10V, Negative-QTOF	splash10-0j4i-0290000000-08042f6313a2bfffda83	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartame 40V, Negative-QTOF	splash10-00kg-9400000000-a62cb6f22dc5c7b0f1d4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 10V, Positive-QTOF	splash10-004j-4390000000-5ea0d55c8c75f40eefde	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 20V, Positive-QTOF	splash10-0109-9730000000-badb4105789050b52346	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 40V, Positive-QTOF	splash10-0006-9100000000-22c71b3445a360c7886a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 10V, Negative-QTOF	splash10-0006-0290000000-c48af459412db76084cc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 20V, Negative-QTOF	splash10-02bg-1690000000-df82228a7343c200b8d4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 40V, Negative-QTOF	splash10-03gu-9700000000-db183663829759af70f9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 10V, Negative-QTOF	splash10-0006-0090000000-c13994947a4a009ec6b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartame 20V, Negative-QTOF	splash10-004j-3960000000-685d025546bdd8eba5c0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Saliva
Urine

Tissue Locations

Brain

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	12097436	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00168

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000569

KNApSAcK ID

Not Available

Chemspider ID

118630

KEGG Compound ID

C11045

BioCyc ID

CPD-5583

BiGG ID

Not Available

Wikipedia Link

Aspartame

METLIN ID

6377

PubChem Compound

134601

PDB ID

Not Available

ChEBI ID

2877

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Fuganti, Claudio; Grasselli, Piero; Malpezzi, Luciana; Casati, Paolo. Synthesis of aspartame via asymmetric hydrogenation of N-protected (Z)-N-a-L-aspartyl-D-phenylalanine methyl ester. Journal of Organic Chemistry (1986), 51(7), 1126-8.

Material Safety Data Sheet (MSDS)

Not Available

General References

Lam S: Stereoselective analysis of D and L dansyl amino acids as the mixed chelate copper(II) complexes by HPLC. J Chromatogr Sci. 1984 Sep;22(9):416-23. [PubMed:6490790 ]
Lam S, Azumaya H, Karmen A: High-performance liquid chromatography of amino acids in urine and cerebrospinal fluid. J Chromatogr. 1984 Oct 19;302:21-9. [PubMed:6501504 ]
Fernstrom JD: Dietary amino acids and brain function. J Am Diet Assoc. 1994 Jan;94(1):71-7. [PubMed:7903674 ]
Azcurra AI, Calamari SE, Yankilevich ER, Battellino LJ, Cattoni ST, Colantonio G: [Effects of local treatment with sodium fluoride mouthrinse on peroxidase and hypothiocyanite saliva levels in adolescent]/. Acta Physiol Pharmacol Ther Latinoam. 1997;47(4):211-20. [PubMed:9504181 ]
Busch U, Schmid J, Heinzel G, Schmaus H, Baierl J, Huber C, Roth W: Pharmacokinetics of meloxicam in animals and the relevance to humans. Drug Metab Dispos. 1998 Jun;26(6):576-84. [PubMed:9616195 ]
Bidiwala KS, Lorenz JM, Kleinman LI: Renal function correlates of postnatal diuresis in preterm infants. Pediatrics. 1988 Jul;82(1):50-8. [PubMed:3288958 ]
Burns TS, Stargel WW, Tschanz C, Kotsonis FN, Hurwitz A: Aspartame and sucrose produce a similar increase in the plasma phenylalanine to large neutral amino acid ratio in healthy subjects. Pharmacology. 1991;43(4):210-9. [PubMed:1771173 ]
Romano M, Casacci F, De Marchi F, Pacei T, Esteve A, Lomuscio G, Mennini T, Salmona M: Effects of aspartame and carbohydrate administration on human and rat plasma large neutral amino acid levels and rat brain amino acid and monoamine levels. J Nutr. 1989 Jan;119(1):75-81. [PubMed:2913236 ]
McMasters DR, Vedani A: Ochratoxin binding to phenylalanyl-tRNA synthetase: computational approach to the mechanism of ochratoxicosis and its antagonism. J Med Chem. 1999 Aug 12;42(16):3075-86. [PubMed:10447951 ]
Kochansky CJ, Rippley RK, Yan KX, Song H, Wallace MA, Dean D, Jones AN, Lasseter K, Schwartz J, Vincent SH, Franklin RB, Wagner J: Absorption, metabolism, and excretion of [14C]MK-0767 (2-methoxy-5-(2,4-dioxo-5-thiazolidinyl)-N-[[4-(trifluoromethyl)phenyl] methyl]benzamide) in humans. Drug Metab Dispos. 2006 Sep;34(9):1457-61. Epub 2006 Jun 13. [PubMed:16772365 ]
Koeppe RA, Shulkin BL, Rosenspire KC, Shaw LA, Betz AL, Mangner T, Price JC, Agranoff BW: Effect of aspartame-derived phenylalanine on neutral amino acid uptake in human brain: a positron emission tomography study. J Neurochem. 1991 May;56(5):1526-35. [PubMed:2013754 ]
Yang D, Beylot M, Agarwal KC, Soloviev MV, Brunengraber H: Assay of the human liver citric acid cycle probe phenylacetylglutamine and of phenylacetate in plasma by gas chromatography-mass spectrometry. Anal Biochem. 1993 Jul;212(1):277-82. [PubMed:8368503 ]
Maher TJ, Wurtman RJ: Possible neurologic effects of aspartame, a widely used food additive. Environ Health Perspect. 1987 Nov;75:53-7. [PubMed:3319565 ]
Wurtman RJ, Maher TJ: Effects of oral aspartame on plasma phenylalanine in humans and experimental rodents. Short note. J Neural Transm. 1987;70(1-2):169-73. [PubMed:3668518 ]

Enzymes

Enzyme Details

1. Transient receptor potential cation channel subfamily V member 1

General function:: Involved in ion channel activity
Specific function:: Receptor-activated non-selective calcium permeant cation channel involved in detection of noxious chemical and thermal stimuli. Seems to mediate proton influx and may be involved in intracellular acidosis in nociceptive neurons. May be involved in mediation of inflammatory pain and hyperalgesia. Sensitized by a phosphatidylinositol second messenger system activated by receptor tyrosine kinases, which involves PKC isozymes and PCL
Gene Name:: TRPV1
Uniprot ID:: Q8NER1
Molecular weight:: 94955.3

References

Riera CE, Vogel H, Simon SA, le Coutre J: Artificial sweeteners and salts producing a metallic taste sensation activate TRPV1 receptors. Am J Physiol Regul Integr Comp Physiol. 2007 Aug;293(2):R626-34. Epub 2007 Jun 13. [PubMed:17567713 ]

Enzyme Details

2. Taste receptor type 1 member 3

General function:: Involved in G-protein coupled receptor activity
Specific function:: Putative taste receptor. TAS1R1/TAS1R3 responds to the umami taste stimulus (the taste of monosodium glutamate). TAS1R2/TAS1R3 recognizes diverse natural and synthetic sweeteners. TAS1R3 is essential for the recognition and response to the disaccharide trehalose. Sequence differences within and between species can significantly influence the selectivity and specificity of taste responses
Gene Name:: TAS1R3
Uniprot ID:: Q7RTX0
Molecular weight:: 93385.2

Enzyme Details

3. Taste receptor type 1 member 2

General function:: Involved in G-protein coupled receptor activity
Specific function:: Putative taste receptor. TAS1R2/TAS1R3 recognizes diverse natural and synthetic sweeteners
Gene Name:: TAS1R2
Uniprot ID:: Q8TE23
Molecular weight:: 95182.5

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Xu H, Staszewski L, Tang H, Adler E, Zoller M, Li X: Different functional roles of T1R subunits in the heteromeric taste receptors. Proc Natl Acad Sci U S A. 2004 Sep 28;101(39):14258-63. Epub 2004 Sep 7. [PubMed:15353592 ]
Cui M, Jiang P, Maillet E, Max M, Margolskee RF, Osman R: The heterodimeric sweet taste receptor has multiple potential ligand binding sites. Curr Pharm Des. 2006;12(35):4591-600. [PubMed:17168764 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 11

General function:: Involved in transporter activity
Specific function:: Mediates saturable uptake of estrone sulfate, dehydroepiandrosterone sulfate and related compounds
Gene Name:: SLC22A11
Uniprot ID:: Q9NSA0
Molecular weight:: 59970.9

References

Babu E, Takeda M, Narikawa S, Kobayashi Y, Enomoto A, Tojo A, Cha SH, Sekine T, Sakthisekaran D, Endou H: Role of human organic anion transporter 4 in the transport of ochratoxin A. Biochim Biophys Acta. 2002 Jun 12;1590(1-3):64-75. [PubMed:12063169 ]

Enzyme Details

2. Solute carrier family 22 member 6

General function:: Involved in ion transmembrane transporter activity
Specific function:: Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:: SLC22A6
Uniprot ID:: Q4U2R8
Molecular weight:: 61815.8

References

Jung KY, Takeda M, Kim DK, Tojo A, Narikawa S, Yoo BS, Hosoyamada M, Cha SH, Sekine T, Endou H: Characterization of ochratoxin A transport by human organic anion transporters. Life Sci. 2001 Sep 21;69(18):2123-35. [PubMed:11669456 ]
Tsuda M, Sekine T, Takeda M, Cha SH, Kanai Y, Kimura M, Endou H: Transport of ochratoxin A by renal multispecific organic anion transporter 1. J Pharmacol Exp Ther. 1999 Jun;289(3):1301-5. [PubMed:10336520 ]

Showing metabocard for Aspartame (HMDB0001894)

MOL for HMDB0001894 (Aspartame)

3D MOL for HMDB0001894 (Aspartame)

3D SDF for HMDB0001894 (Aspartame)

3D-SDF for HMDB0001894 (Aspartame)

PDB for HMDB0001894 (Aspartame)

3D PDB for HMDB0001894 (Aspartame)

SMILES for HMDB0001894 (Aspartame)

INCHI for HMDB0001894 (Aspartame)

Structure for HMDB0001894 (Aspartame)

3D Structure for HMDB0001894 (Aspartame)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

Transporters

References

References