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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:43 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041309

Secondary Accession Numbers

HMDB41309

Metabolite Identification

Common Name

(2S,4S)-Monatin

Description

(2S,4S)-Monatin belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on (2S,4S)-Monatin.

Structure

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

HMDB0254842
     RDKit          3D
Monatin
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.0399   -0.0920    1.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.0323    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.4769   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.3715   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.7346   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.4203   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    0.3294   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.5457   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.8551   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.8923   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.7229    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.4034    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -1.3642    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.1894    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.0590    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    1.5639    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.5728    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.8061   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.8561    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -2.8459   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -1.4927    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -0.6412    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    0.4161    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -1.7606    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -1.3018   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.1292   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.1034   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.7907    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -1.3775   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    2.1871   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    2.7238   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    1.5171   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -0.5336    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -2.2307    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -1.9210    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    3.2581   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -0.7330    0.9049 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 15  7  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 21 37  1  0
M  END


  Mrv0541 05061312342D          

 21 22  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041309

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
RMLYXMMBIZLGAQ-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O5

> <MOLECULAR_WEIGHT>
292.2872

> <EXACT_MASS>
292.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.412076565091446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.032467337769578

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9460107364966066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0842550971447458

> <JCHEM_PKA_STRONGEST_BASIC>
9.152046810941409

> <JCHEM_POLAR_SURFACE_AREA>
136.64000000000001

> <JCHEM_REFRACTIVITY>
73.15509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254842
     RDKit          3D
Monatin
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.0399   -0.0920    1.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.0323    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.4769   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.3715   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.7346   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.4203   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    0.3294   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.5457   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.8551   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.8923   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.7229    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.4034    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -1.3642    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.1894    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.0590    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    1.5639    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.5728    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.8061   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.8561    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -2.8459   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -1.4927    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -0.6412    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    0.4161    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -1.7606    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -1.3018   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.1292   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.1034   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.7907    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -1.3775   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    2.1871   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    2.7238   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    1.5171   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -0.5336    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -2.2307    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -1.9210    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    3.2581   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -0.7330    0.9049 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 15  7  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 21 37  1  0
M  END

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       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.463  -1.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.928  -2.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.248  -3.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.363  -0.508   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.073  -1.140   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       3.713  -4.152   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.104  -4.707   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.393   0.636   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.177   1.318   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    8   14                                                       
CONECT    6   10   14                                                       
CONECT    7    8   16                                                       
CONECT    8    5    7    9                                                  
CONECT    9    3    8   11                                                  
CONECT   10    6   12   15                                                  
CONECT   11    4    9   16                                                  
CONECT   12   10   17   18                                                  
CONECT   13   14   19   20                                                  
CONECT   14    5    6   13   21                                             
CONECT   15   10                                                            
CONECT   16    7   11                                                       
CONECT   17   12                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0041309
HETATM    1  N1  UNL     1       3.938   0.268   0.859  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.515  -0.431  -0.302  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.111  -0.906  -0.301  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.085   0.203  -0.166  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.230   1.083  -1.226  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.271  -0.396  -0.185  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.406   0.514  -0.089  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.536   1.870  -0.049  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.839   2.202   0.034  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.585   1.073   0.051  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.951   0.834   0.121  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.497  -0.429   0.119  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.617  -1.484   0.042  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.257  -1.268  -0.028  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.715   0.015  -0.026  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.257   0.949   1.096  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.044   0.368   2.207  1.00  0.00           O  
HETATM   18  O3  UNL     1       1.648   2.273   1.133  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.465  -1.512  -0.645  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.268  -2.279  -1.634  1.00  0.00           O  
HETATM   21  O5  UNL     1       5.601  -1.706   0.116  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.815   0.812   0.679  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.167  -0.422   1.608  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.603   0.303  -1.164  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.973  -1.617   0.539  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.855  -1.473  -1.219  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.898   0.635  -2.058  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.400  -1.210   0.581  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.399  -0.953  -1.163  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.709   2.574  -0.085  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.258   3.157   0.083  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.612   1.707   0.178  1.00  0.00           H  
HETATM   33  H12 UNL     1      -6.579  -0.594   0.175  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.976  -2.509   0.035  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.561  -2.100  -0.089  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.994   2.776   0.316  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.700  -2.327   0.877  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   19   24
CONECT    3    4   25   26
CONECT    4    5    6   16
CONECT    5   27
CONECT    6    7   28   29
CONECT    7    8    8   15
CONECT    8    9   30
CONECT    9   10   31
CONECT   10   11   11   15
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   16   17   17   18
CONECT   18   36
CONECT   19   20   20   21
CONECT   21   37
END

HMDB0254842
     RDKit          3D
Monatin
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.0399   -0.0920    1.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.0323    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.4769   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.3715   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.7346   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.4203   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    0.3294   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.5457   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.8551   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.8923   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.7229    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.4034    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -1.3642    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.1894    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.0590    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    1.5639    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.5728    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.8061   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.8561    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -2.8459   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -1.4927    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -0.6412    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    0.4161    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -1.7606    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -1.3018   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.1292   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.1034   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.7907    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -1.3775   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    2.1871   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    2.7238   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    1.5171   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -0.5336    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -2.2307    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -1.9210    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    3.2581   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -0.7330    0.9049 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 15  7  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 21 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Monatin	HMDB
4-Amino-2-hydroxy-2-[(1H-indol-3-yl)methyl]pentanedioate	Generator
2-Amino-4-carboxy-4-hydroxy-5-(3-indolyl)pentanoic acid	MeSH
4-Hydroxy-4-(indol-3-ylmethyl)glutamic acid	MeSH
Monatin	MeSH
(2S,4S)-4-Hydroxy-4-(indol-3-ylmethyl)glutamic acid	MeSH

Chemical Formula

C₁₄H₁₆N₂O₅

Average Molecular Weight

292.2872

Monoisotopic Molecular Weight

292.105921632

IUPAC Name

4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid

Traditional Name

monatin

CAS Registry Number

146142-94-1

SMILES

NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)

InChI Key

RMLYXMMBIZLGAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

3-alkylindole
Alpha-amino acid
Medium-chain hydroxy acid
Indole
Indole or derivatives
Medium-chain fatty acid
Branched fatty acid
Aralkylamine
Heterocyclic fatty acid
Hydroxy fatty acid
Amino fatty acid
Substituted pyrrole
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Benzenoid
Hydroxy acid
Alpha-hydroxy acid
1,3-aminoalcohol
Pyrrole
Tertiary alcohol
Heteroaromatic compound
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Primary amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216 - 220 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4288 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.48 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.08	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.16 m³·mol⁻¹	ChemAxon
Polarizability	28.41 Å³	ChemAxon
Number of Rings	2	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]+	166.135	31661259
DarkChem	[M-H]-	163.155	31661259
DeepCCS	[M-2H]-	191.901	30932474
DeepCCS	[M+Na]+	167.466	30932474
AllCCS	[M+H]+	166.8	32859911
AllCCS	[M+H-H2O]+	163.5	32859911
AllCCS	[M+NH4]+	170.0	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	167.3	32859911
AllCCS	[M+Na-2H]-	167.2	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,4S)-Monatin	NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	3960.6	Standard polar	33892256
(2S,4S)-Monatin	NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	2202.6	Standard non polar	33892256
(2S,4S)-Monatin	NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	2965.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,4S)-Monatin,1TMS,isomer #1	C[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O	2947.2	Semi standard non polar	33892256
(2S,4S)-Monatin,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(N)C(=O)O	2932.8	Semi standard non polar	33892256
(2S,4S)-Monatin,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O	2926.7	Semi standard non polar	33892256
(2S,4S)-Monatin,1TMS,isomer #4	C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O	2966.9	Semi standard non polar	33892256
(2S,4S)-Monatin,1TMS,isomer #5	C[Si](C)(C)N1C=C(CC(O)(CC(N)C(=O)O)C(=O)O)C2=CC=CC=C21	2959.2	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O	2874.0	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #10	C[Si](C)(C)N(C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	3087.8	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #11	C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O	2950.3	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C	2869.5	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #3	C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O	2896.5	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #4	C[Si](C)(C)OC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O	2898.7	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2837.2	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #6	C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	2884.9	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)CC(N)C(=O)O	2862.1	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #8	C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	2869.7	Semi standard non polar	33892256
(2S,4S)-Monatin,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2862.2	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2827.5	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3017.4	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #11	C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	2846.4	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3017.5	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #13	C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	2842.6	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #14	C[Si](C)(C)N(C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	3062.0	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #2	C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2852.3	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O	2829.7	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #4	C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2842.1	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C	2836.0	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #6	C[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3025.4	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #7	C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O	2879.2	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #8	C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2825.4	Semi standard non polar	33892256
(2S,4S)-Monatin,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2802.3	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #1	C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2823.9	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #1	C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2792.2	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2999.9	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2841.6	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3007.6	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2849.0	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2810.0	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2723.4	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3009.6	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2884.9	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #4	C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2836.6	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #4	C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2772.3	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2995.3	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2890.0	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #6	C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2842.4	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #6	C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2774.1	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #7	C[Si](C)(C)OC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3027.3	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #7	C[Si](C)(C)OC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2885.3	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2978.7	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2820.6	Standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #9	C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2801.5	Semi standard non polar	33892256
(2S,4S)-Monatin,4TMS,isomer #9	C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2713.9	Standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3003.6	Semi standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2912.4	Standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #2	C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2822.3	Semi standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #2	C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2789.5	Standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3020.2	Semi standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2891.6	Standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3012.4	Semi standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2899.8	Standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2984.0	Semi standard non polar	33892256
(2S,4S)-Monatin,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2838.3	Standard non polar	33892256
(2S,4S)-Monatin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3005.9	Semi standard non polar	33892256
(2S,4S)-Monatin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2906.7	Standard non polar	33892256
(2S,4S)-Monatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O	3244.9	Semi standard non polar	33892256
(2S,4S)-Monatin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(N)C(=O)O	3254.1	Semi standard non polar	33892256
(2S,4S)-Monatin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3235.0	Semi standard non polar	33892256
(2S,4S)-Monatin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O	3248.4	Semi standard non polar	33892256
(2S,4S)-Monatin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(CC(O)(CC(N)C(=O)O)C(=O)O)C2=CC=CC=C21	3232.9	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O	3456.4	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3589.9	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O	3441.5	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3449.4	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3460.3	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O	3404.7	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3411.3	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3459.9	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)CC(N)C(=O)O	3394.9	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3429.1	Semi standard non polar	33892256
(2S,4S)-Monatin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3383.5	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3605.8	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3787.3	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3565.3	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3765.2	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3549.5	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3776.4	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3646.0	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O	3559.4	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3656.6	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	3560.5	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3801.1	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3612.2	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3604.8	Semi standard non polar	33892256
(2S,4S)-Monatin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3497.7	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3762.5	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3529.9	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3896.9	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3506.4	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3896.7	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.9	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3660.9	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3423.3	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3966.1	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3592.0	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3691.9	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3456.7	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3966.7	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3585.3	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3711.4	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3467.3	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3946.3	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3516.6	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3911.5	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3565.2	Standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3629.7	Semi standard non polar	33892256
(2S,4S)-Monatin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3432.9	Standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4079.4	Semi standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3756.5	Standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3780.0	Semi standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3611.7	Standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4060.4	Semi standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.2	Standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4056.8	Semi standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3683.7	Standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3984.6	Semi standard non polar	33892256
(2S,4S)-Monatin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3674.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-9760000000-14ac6c4ffb3790081a56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (3 TMS) - 70eV, Positive	splash10-0006-3219300000-de9aea27774988b64d97	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Positive-QTOF	splash10-0035-0290000000-5a7512af9bdd3cbaca62	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Positive-QTOF	splash10-001i-5960000000-7c19276aeffb0b5a7a38	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Positive-QTOF	splash10-001i-1920000000-0be39097427f2a12d0e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Negative-QTOF	splash10-0h2g-3790000000-8a2bea3a6e9d27c88c02	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Negative-QTOF	splash10-00di-6950000000-d9f52dbd3d3664bc2978	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Negative-QTOF	splash10-00di-8940000000-3a789b521e995fb6dcaa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Negative-QTOF	splash10-0006-0090000000-0fead0118c7af1bf77cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Negative-QTOF	splash10-00rx-4970000000-79f2b93b894cc7280eb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Negative-QTOF	splash10-00ku-9400000000-2a663bdec5a3d9c177d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Positive-QTOF	splash10-0006-0190000000-fabb7054b38ec74a4673	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Positive-QTOF	splash10-001j-1590000000-6b96d003c4bf7ade1f45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Positive-QTOF	splash10-001i-3900000000-c210f3df4906ea552c22	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021228

KNApSAcK ID

C00026720

Chemspider ID

8101701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9926066

PDB ID

Not Available

ChEBI ID

168621

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891321

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 (2S,4S)-Monatin (HMDB0041309)

MOL for HMDB0041309 ((2S,4S)-Monatin)

3D MOL for HMDB0041309 ((2S,4S)-Monatin)

3D SDF for HMDB0041309 ((2S,4S)-Monatin)

3D-SDF for HMDB0041309 ((2S,4S)-Monatin)

PDB for HMDB0041309 ((2S,4S)-Monatin)

3D PDB for HMDB0041309 ((2S,4S)-Monatin)

SMILES for HMDB0041309 ((2S,4S)-Monatin)

INCHI for HMDB0041309 ((2S,4S)-Monatin)

Structure for HMDB0041309 ((2S,4S)-Monatin)

3D Structure for HMDB0041309 ((2S,4S)-Monatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra