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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:30 UTC

Update Date

2022-09-22 18:35:08 UTC

HMDB ID

HMDB0029050

Secondary Accession Numbers

HMDB29050

Metabolite Identification

Common Name

Seryltryptophan

Description

Seryltryptophan is a dipeptide composed of serine and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029050
     RDKit          3D
Seryltryptophan
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8295    1.1692   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.1249    0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5640    1.0787    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.0851    1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -0.0270   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8144   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.1759   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -1.2995   -0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4300   -0.8532   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.1178   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    1.5077   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    2.0983   -0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1664   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.2720    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    0.1518    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -1.0860    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.1604    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.0720   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.1566    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -1.8694    1.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.3429    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    0.6662   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    2.1230   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    2.0852   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.9832    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.0201    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.3075    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    0.5159    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.9495   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -1.7992   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4317   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.0475   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.1327   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.2232    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270    0.2155    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -1.9995    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -2.1230   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -4.1466    0.8044 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
M  END

  Mrv1652305181917462D          

 21 22  0  0  0  0            999 V2000
 2501.7065 2499.6605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.7065 2500.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4178 2500.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1311 2500.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4178 2501.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.7045 2502.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9911 2501.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1311 2502.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4199 2499.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1332 2499.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4199 2498.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1642 2499.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9093 2498.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4614 2498.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2684 2498.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5234 2499.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9713 2499.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2771 2499.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1910 2500.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3840 2500.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9917 2499.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18 19  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029050

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O4/c15-10(7-18)13(19)17-12(14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12-/m0/s1

> <INCHI_KEY>
LZLREEUGSYITMX-JQWIXIFHSA-N

> <FORMULA>
C14H17N3O4

> <MOLECULAR_WEIGHT>
291.307

> <EXACT_MASS>
291.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.665332190311993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.6712950503516546

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.442621828618815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.734312301505472

> <JCHEM_PKA_STRONGEST_BASIC>
7.849372722218707

> <JCHEM_POLAR_SURFACE_AREA>
128.44

> <JCHEM_REFRACTIVITY>
75.04390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029050
     RDKit          3D
Seryltryptophan
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8295    1.1692   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.1249    0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5640    1.0787    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.0851    1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -0.0270   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8144   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.1759   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -1.2995   -0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4300   -0.8532   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.1178   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    1.5077   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    2.0983   -0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1664   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.2720    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    0.1518    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -1.0860    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.1604    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.0720   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.1566    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -1.8694    1.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.3429    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    0.6662   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    2.1230   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    2.0852   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.9832    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.0201    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.3075    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    0.5159    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.9495   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -1.7992   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4317   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.0475   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.1327   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.2232    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270    0.2155    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -1.9995    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -2.1230   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -4.1466    0.8044 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 18-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-19         0                                  
HETATM    1  C   UNK     0    4669.8524666.033   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.8524667.571   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4671.1804668.341   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4672.5114667.571   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4671.1804669.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.8484670.646   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4668.5174669.879   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4672.5114670.646   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4671.1844665.266   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4672.5154666.033   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4671.1844663.728   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4663.2404666.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4662.7644664.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4663.7954663.623   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4665.3014663.943   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4665.7774665.408   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4664.7464666.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4667.1844666.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4667.0234667.566   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    4665.5174667.887   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    4668.5184665.264   0.000  0.00  0.00           C+0
CONECT    1    2    9   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12   20                                                  
CONECT   18   19   16   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   17                                                       
CONECT   21   18    1                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0029050
HETATM    1  N1  UNL     1      -4.830   1.169  -0.466  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.488   1.125   0.066  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.564   1.079   1.576  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.285  -0.085   1.907  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.710  -0.027  -0.464  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.285  -0.814  -1.250  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.365  -0.176  -0.056  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.592  -1.300  -0.568  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.430  -0.853  -1.559  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.415   0.118  -1.100  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.331   1.508  -1.282  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.385   2.098  -0.708  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.154   1.166  -0.159  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.355   1.272   0.540  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.995   0.152   1.018  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.434  -1.086   0.798  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.251  -1.160   0.107  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.570  -0.072  -0.391  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.139  -2.157   0.525  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.318  -1.869   1.735  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.513  -3.343   0.234  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.963   0.666  -1.348  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.211   2.123  -0.421  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.002   2.085  -0.209  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.101   1.983   1.924  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.517   1.020   1.935  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.910  -0.307   1.175  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.962   0.516   0.599  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.310  -1.950  -1.173  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.907  -1.799  -1.956  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.135  -0.432  -2.442  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.550   2.048  -1.801  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.611   3.133  -0.670  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.827   2.223   0.733  1.00  0.00           H  
HETATM   35  H14 UNL     1       5.927   0.215   1.563  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.928  -2.000   1.170  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.820  -2.123  -0.077  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.285  -4.147   0.804  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    5   24
CONECT    3    4   25   26
CONECT    4   27
CONECT    5    6    6    7
CONECT    7    8   28
CONECT    8    9   19   29
CONECT    9   10   30   31
CONECT   10   11   11   18
CONECT   11   12   32
CONECT   12   13   33
CONECT   13   14   14   18
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   19   20   20   21
CONECT   21   38
END

HMDB0029050
     RDKit          3D
Seryltryptophan
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8295    1.1692   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.1249    0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5640    1.0787    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.0851    1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -0.0270   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8144   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.1759   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -1.2995   -0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4300   -0.8532   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.1178   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    1.5077   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    2.0983   -0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1664   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.2720    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    0.1518    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -1.0860    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.1604    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.0720   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.1566    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -1.8694    1.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.3429    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    0.6662   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    2.1230   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    2.0852   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.9832    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.0201    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.3075    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    0.5159    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.9495   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -1.7992   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.4317   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.0475   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.1327   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.2232    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270    0.2155    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -1.9995    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -2.1230   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -4.1466    0.8044 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-{[(2S)-2-amino-3-hydroxypropanoyl]amino}-3-(1H-indol-3-yl)propanoic acid	ChEBI
S-W	ChEBI
S-W Dipeptide	ChEBI
Serine tryptophan dipeptide	ChEBI
SW	ChEBI
SW Dipeptide	ChEBI
(2S)-2-{[(2S)-2-amino-3-hydroxypropanoyl]amino}-3-(1H-indol-3-yl)propanoate	Generator
(2S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-(1H-indol-3-yl)propanoate	HMDB
L-Ser-L-TRP	HMDB
L-Seryl-L-tryptophan	HMDB
N-L-Seryl-L-tryptophan	HMDB
N-Seryltryptophan	HMDB
Ser-TRP	HMDB
Serine-tryptophan dipeptide	HMDB
Serinyl-tryptophan	HMDB
Serinyltryptophan	HMDB
Seryl-tryptophan	HMDB
Seryltryptophan	ChEBI

Chemical Formula

C₁₄H₁₇N₃O₄

Average Molecular Weight

291.307

Monoisotopic Molecular Weight

291.121906039

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

94421-70-2

SMILES

N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

InChI Identifier

InChI=1S/C14H17N3O4/c15-10(7-18)13(19)17-12(14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12-/m0/s1

InChI Key

LZLREEUGSYITMX-JQWIXIFHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Primary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic nitrogen compound
Primary alcohol
Carbonyl group
Primary amine
Organic oxygen compound
Alcohol
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029050)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.67	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	75.04 m³·mol⁻¹	ChemAxon
Polarizability	28.67 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
DeepCCS	[M+H]+	163.036	30932474
DeepCCS	[M-H]-	160.677	30932474
DeepCCS	[M-2H]-	194.356	30932474
DeepCCS	[M+Na]+	169.583	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Seryltryptophan	N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	4085.0	Standard polar	33892256
Seryltryptophan	N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	2539.1	Standard non polar	33892256
Seryltryptophan	N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O	3121.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Seryltryptophan,1TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2888.1	Semi standard non polar	33892256
Seryltryptophan,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CO	2866.5	Semi standard non polar	33892256
Seryltryptophan,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2915.8	Semi standard non polar	33892256
Seryltryptophan,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2894.7	Semi standard non polar	33892256
Seryltryptophan,1TMS,isomer #5	C[Si](C)(C)N1C=C(C[C@H](NC(=O)[C@@H](N)CO)C(=O)O)C2=CC=CC=C21	2909.4	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2866.5	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2909.1	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2839.6	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2869.3	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2859.1	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2874.2	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2880.9	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CO	2855.2	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2832.5	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3011.4	Semi standard non polar	33892256
Seryltryptophan,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2898.5	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2871.4	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2847.2	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2869.7	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2772.9	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2810.3	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2818.2	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2973.6	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	2965.8	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2991.5	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2934.8	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2876.4	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2857.9	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2851.3	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2824.5	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2857.5	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2737.6	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2989.4	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3002.0	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2871.2	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2912.2	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2865.0	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2863.4	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #7	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2821.6	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #7	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2819.6	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2958.6	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2921.1	Standard non polar	33892256
Seryltryptophan,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2873.1	Semi standard non polar	33892256
Seryltryptophan,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2831.3	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2980.2	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2979.4	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2877.7	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2852.4	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2987.6	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3007.4	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2900.2	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2912.1	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2892.6	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2837.4	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2834.5	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2819.4	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3006.9	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3031.5	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3015.7	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2983.9	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2875.5	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	2918.2	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2974.6	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2938.3	Standard non polar	33892256
Seryltryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2984.7	Semi standard non polar	33892256
Seryltryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2988.5	Standard non polar	33892256
Seryltryptophan,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3054.4	Semi standard non polar	33892256
Seryltryptophan,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3031.7	Standard non polar	33892256
Seryltryptophan,5TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3020.4	Semi standard non polar	33892256
Seryltryptophan,5TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	2966.8	Standard non polar	33892256
Seryltryptophan,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2907.7	Semi standard non polar	33892256
Seryltryptophan,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2908.3	Standard non polar	33892256
Seryltryptophan,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](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	3043.8	Semi standard non polar	33892256
Seryltryptophan,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](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	3034.6	Standard non polar	33892256
Seryltryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3007.2	Semi standard non polar	33892256
Seryltryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3007.0	Standard non polar	33892256
Seryltryptophan,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3100.8	Semi standard non polar	33892256
Seryltryptophan,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3030.6	Standard non polar	33892256
Seryltryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3173.5	Semi standard non polar	33892256
Seryltryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CO	3167.6	Semi standard non polar	33892256
Seryltryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3180.3	Semi standard non polar	33892256
Seryltryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3198.2	Semi standard non polar	33892256
Seryltryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(C[C@H](NC(=O)[C@@H](N)CO)C(=O)O)C2=CC=CC=C21	3158.2	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3420.6	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3378.8	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3362.1	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3386.2	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3421.7	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3376.4	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3398.3	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CO	3358.7	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	3396.1	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3537.5	Semi standard non polar	33892256
Seryltryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3411.4	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3593.7	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3477.1	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3521.0	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3382.8	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	3505.9	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	3378.4	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3735.5	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3528.1	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3728.1	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3478.1	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3574.4	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3422.0	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3631.9	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3417.3	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3538.7	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3336.7	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3769.4	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3573.2	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3624.8	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3503.0	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3534.0	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3445.2	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3548.7	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3370.1	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3743.7	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.8	Standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3614.2	Semi standard non polar	33892256
Seryltryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.3	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3951.2	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3711.1	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3695.9	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3579.2	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3897.1	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3662.2	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3800.4	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3661.7	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3665.2	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3554.1	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3695.8	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3516.2	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](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	3949.4	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](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	3732.8	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3914.2	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3655.2	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3715.1	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3597.7	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.6	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3634.4	Standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3916.0	Semi standard non polar	33892256
Seryltryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3710.0	Standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4136.6	Semi standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3886.0	Standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	4030.7	Semi standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](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	3768.3	Standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3858.4	Semi standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3732.6	Standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](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	4084.3	Semi standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](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	3815.1	Standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4047.4	Semi standard non polar	33892256
Seryltryptophan,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3827.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Seryltryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Seryltryptophan 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 10V, Positive-QTOF	splash10-03kc-5190000000-e76951c6dc2e7bf15d72	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 20V, Positive-QTOF	splash10-08fu-9450000000-a1cbc39d0d8c0a16ca9e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 40V, Positive-QTOF	splash10-001l-8900000000-864e1c9a0728679491e7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 10V, Negative-QTOF	splash10-0006-0090000000-cc6d1729217ef2093e17	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 20V, Negative-QTOF	splash10-0gvo-4490000000-38fe5e674ce97442fa12	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 40V, Negative-QTOF	splash10-0c03-9300000000-cff0a130649cbeb93881	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 10V, Positive-QTOF	splash10-0006-0190000000-030f4a24b0552c683058	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 20V, Positive-QTOF	splash10-06r6-6920000000-5dc9cebd9128f48fce82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 40V, Positive-QTOF	splash10-0006-8900000000-69d68ebdf0c7e9810a2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 10V, Negative-QTOF	splash10-0006-0490000000-d40d4825e94dab3bfdf2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 20V, Negative-QTOF	splash10-0603-8960000000-e92d36f2b814c3596aa2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltryptophan 40V, Negative-QTOF	splash10-014l-4900000000-48646b215d6b23a02aa4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76963306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14409364

PDB ID

Not Available

ChEBI ID

141445

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Seryltryptophan (HMDB0029050)

MOL for HMDB0029050 (Seryltryptophan)

3D MOL for HMDB0029050 (Seryltryptophan)

3D SDF for HMDB0029050 (Seryltryptophan)

3D-SDF for HMDB0029050 (Seryltryptophan)

PDB for HMDB0029050 (Seryltryptophan)

3D PDB for HMDB0029050 (Seryltryptophan)

SMILES for HMDB0029050 (Seryltryptophan)

INCHI for HMDB0029050 (Seryltryptophan)

Structure for HMDB0029050 (Seryltryptophan)

3D Structure for HMDB0029050 (Seryltryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra