Hmdb loader

Showing metabocard for Cysteinyl-Serine (HMDB0028784)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:28 UTC
Update Date2021-09-14 15:19:58 UTC
HMDB IDHMDB0028784
Secondary Accession Numbers
  • HMDB28784
Metabolite Identification
Common NameCysteinyl-Serine
DescriptionCysteinyl-Serine is a dipeptide composed of cysteine and serine. 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. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753340
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0028784 (Cysteinyl-Serine)


  Mrv1652304032018432D          

 13 12  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  4  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0028784 (Cysteinyl-Serine)

HMDB0028784
     RDKit          3D
Cysteinyl-Serine
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.2917    0.8475    1.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -0.3919    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.9674    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    0.2133   -1.1802 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.0207    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    0.8409   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -0.4925    0.4502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -0.1786   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    0.8190    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.9836    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.3692   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -1.1553   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -2.6510   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    1.4002    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.3655    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -1.1318    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -1.9047   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -1.1625    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.2123   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.6364   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.2566   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    0.3830    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    1.0153   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    2.5454   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -3.0935    0.5968 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  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0028784 (Cysteinyl-Serine)


  Mrv1652304032018432D          

 13 12  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  4  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028784

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(O)=NC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)

> <INCHI_KEY>
YXQDRIRSAHTJKM-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4S

> <MOLECULAR_WEIGHT>
208.235

> <EXACT_MASS>
208.051777572

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.614635656964644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-3.854481729158362

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.042730186186392

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09991568395009

> <JCHEM_PKA_STRONGEST_BASIC>
9.10573643364389

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
47.586400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0028784 (Cysteinyl-Serine)

HMDB0028784
     RDKit          3D
Cysteinyl-Serine
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.2917    0.8475    1.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -0.3919    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.9674    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    0.2133   -1.1802 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.0207    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    0.8409   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -0.4925    0.4502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -0.1786   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    0.8190    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.9836    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.3692   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -1.1553   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -2.6510   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    1.4002    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.3655    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -1.1318    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -1.9047   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -1.1625    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.2123   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.6364   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.2566   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    0.3830    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    1.0153   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    2.5454   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -3.0935    0.5968 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  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0028784 (Cysteinyl-Serine)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
CONECT    1    4    9                                                       
CONECT    2    3   13                                                       
CONECT    3    2    5    7                                                  
CONECT    4    1    6    8                                                  
CONECT    5    3    8   10                                                  
CONECT    6    4   11   12                                                  
CONECT    7    3                                                            
CONECT    8    4    5                                                       
CONECT    9    1                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0028784 (Cysteinyl-Serine)

COMPND    HMDB0028784
HETATM    1  N1  UNL     1       2.292   0.848   1.569  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.755  -0.392   1.008  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.874  -0.967   0.139  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.315   0.213  -1.180  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.582  -0.021   0.175  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.807   0.841  -0.890  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.586  -0.493   0.450  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.752  -0.179  -0.306  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.667   0.819   0.377  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.964   1.984   0.578  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.581  -1.369  -0.630  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.626  -1.155  -1.297  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.268  -2.651  -0.248  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.689   1.400   0.790  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.605   1.366   2.132  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.522  -1.132   1.779  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.578  -1.905  -0.353  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.760  -1.162   0.763  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.182   1.212  -0.682  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.219   1.636  -1.059  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.436   0.257  -1.296  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.106   0.383   1.282  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.507   1.015  -0.337  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.027   2.545  -0.253  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.660  -3.093   0.597  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    5   16
CONECT    3    4   17   18
CONECT    4   19
CONECT    5    6    7    7
CONECT    6   20
CONECT    7    8
CONECT    8    9   11   21
CONECT    9   10   22   23
CONECT   10   24
CONECT   11   12   12   13
CONECT   13   25
END
Download

SMILES for HMDB0028784 (Cysteinyl-Serine)

NC(CS)C(O)=NC(CO)C(O)=O
Download

INCHI for HMDB0028784 (Cysteinyl-Serine)

InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
C-S DipeptideHMDB
CS DipeptideHMDB
Cys-serHMDB
Cysteine serine dipeptideHMDB
Cysteine-serine dipeptideHMDB
CysteinylserineHMDB
L-Cysteinyl-L-serineHMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoateHMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-hydroxypropanoateHMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-hydroxypropanoic acidHMDB
Chemical FormulaC6H12N2O4S
Average Molecular Weight208.235
Monoisotopic Molecular Weight208.051777572
IUPAC Name2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid
Traditional Name2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
NC(CS)C(O)=NC(CO)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)
InChI KeyYXQDRIRSAHTJKM-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Hydroxy acid
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Alkylthiol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.38Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.88 g/LALOGPS
logP-2.9ALOGPS
logP-3.9ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area116.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.59 m³·mol⁻¹ChemAxon
Polarizability19.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.46931661259
DarkChem[M-H]-143.92731661259
DeepCCS[M+H]+151.03130932474
DeepCCS[M-H]-147.00630932474
DeepCCS[M-2H]-184.42930932474
DeepCCS[M+Na]+160.11230932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+148.232859911
AllCCS[M+Na]+149.132859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-141.632859911
AllCCS[M+HCOO]-143.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cysteinyl-SerineNC(CS)C(O)=NC(CO)C(O)=O3078.2Standard polar33892256
Cysteinyl-SerineNC(CS)C(O)=NC(CO)C(O)=O1936.5Standard non polar33892256
Cysteinyl-SerineNC(CS)C(O)=NC(CO)C(O)=O2256.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cysteinyl-Serine,1TMS,isomer #1C[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS1996.0Semi standard non polar33892256
Cysteinyl-Serine,1TMS,isomer #2C[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O2064.3Semi standard non polar33892256
Cysteinyl-Serine,1TMS,isomer #3C[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS2033.4Semi standard non polar33892256
Cysteinyl-Serine,1TMS,isomer #4C[Si](C)(C)SCC(N)C(O)=NC(CO)C(=O)O2155.7Semi standard non polar33892256
Cysteinyl-Serine,1TMS,isomer #5C[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O2137.2Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #1C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS)C(=O)O1989.4Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #10C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO)C(=O)O2208.3Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #11C[Si](C)(C)N(C(CS)C(O)=NC(CO)C(=O)O)[Si](C)(C)C2273.9Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(N)CS1934.5Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #3C[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS[Si](C)(C)C2113.9Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #4C[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O)O[Si](C)(C)C2062.5Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #5C[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O[Si](C)(C)C2060.7Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #6C[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C)C(=O)O2177.3Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #7C[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C)C(=O)O2178.5Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #8C[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS[Si](C)(C)C2128.7Semi standard non polar33892256
Cysteinyl-Serine,2TMS,isomer #9C[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O[Si](C)(C)C2137.4Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #1C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS)C(=O)O[Si](C)(C)C1942.3Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #10C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O2228.9Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #11C[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2301.8Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #12C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO)C(=O)O[Si](C)(C)C2183.0Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #13C[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C2276.0Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #14C[Si](C)(C)SCC(C(O)=NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2359.8Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #2C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)O2120.6Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #3C[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2048.9Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C2109.7Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #5C[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2031.9Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #6C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO)C(=O)O)O[Si](C)(C)C2121.0Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #7C[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS)N([Si](C)(C)C)[Si](C)(C)C2224.7Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #8C[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C2139.3Semi standard non polar33892256
Cysteinyl-Serine,3TMS,isomer #9C[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C2128.8Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #1C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C2091.4Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #1C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C2099.4Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #10C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2385.6Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #10C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2295.1Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2345.8Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2245.0Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #2C[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2002.1Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #2C[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2032.6Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2122.1Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2140.7Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #4C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2233.1Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #4C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2150.1Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #5C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2104.5Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #5C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2107.0Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #6C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C2201.0Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #6C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C2142.3Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #7C[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2313.9Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #7C[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2219.8Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #8C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C2170.1Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #8C[Si](C)(C)NC(CS[Si](C)(C)C)C(O)=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C2144.2Standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #9C[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2295.1Semi standard non polar33892256
Cysteinyl-Serine,4TMS,isomer #9C[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2192.9Standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2117.7Semi standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2170.7Standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #2C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2177.8Semi standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #2C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2228.8Standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #3C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2299.5Semi standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #3C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2266.1Standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2283.2Semi standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2249.0Standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #5C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2329.1Semi standard non polar33892256
Cysteinyl-Serine,5TMS,isomer #5C[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2296.2Standard non polar33892256
Cysteinyl-Serine,6TMS,isomer #1C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2296.0Semi standard non polar33892256
Cysteinyl-Serine,6TMS,isomer #1C[Si](C)(C)OCC(N=C(O[Si](C)(C)C)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2302.4Standard non polar33892256
Cysteinyl-Serine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS2234.4Semi standard non polar33892256
Cysteinyl-Serine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O2292.8Semi standard non polar33892256
Cysteinyl-Serine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS2247.6Semi standard non polar33892256
Cysteinyl-Serine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)SCC(N)C(O)=NC(CO)C(=O)O2364.1Semi standard non polar33892256
Cysteinyl-Serine,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O2343.5Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS)C(=O)O2441.4Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO)C(=O)O2627.6Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N(C(CS)C(O)=NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C2609.9Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(N)CS2413.1Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(N)CS[Si](C)(C)C(C)(C)C2580.4Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O)O[Si](C)(C)C(C)(C)C2504.4Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C2506.5Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O2606.3Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O2577.6Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(N)CS[Si](C)(C)C(C)(C)C2572.2Semi standard non polar33892256
Cysteinyl-Serine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C2550.6Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C2613.0Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O2817.4Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2853.3Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C2805.1Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2833.6Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)SCC(C(O)=NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2930.3Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O2769.1Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2691.0Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C2753.8Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2668.5Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O)O[Si](C)(C)C(C)(C)C2798.4Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2835.8Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(N=C(O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2781.5Semi standard non polar33892256
Cysteinyl-Serine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CS)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2772.0Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2951.0Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2834.3Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3158.2Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3027.8Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3143.3Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3012.1Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2870.0Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2766.1Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2980.6Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2813.8Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3039.4Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2868.3Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2967.8Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2815.2Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3018.1Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2874.8Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3164.0Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=NC(CO)C(=O)O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2908.7Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2997.0Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(O)=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2920.2Standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3049.7Semi standard non polar33892256
Cysteinyl-Serine,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2974.8Standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3165.5Semi standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2995.2Standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3233.2Semi standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3102.7Standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3364.4Semi standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3084.6Standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3350.8Semi standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CO)N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3099.9Standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3355.8Semi standard non polar33892256
Cysteinyl-Serine,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(N=C(O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3204.6Standard non polar33892256
Cysteinyl-Serine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3572.6Semi standard non polar33892256
Cysteinyl-Serine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(N=C(O[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3277.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fc3-9500000000-1a216f0f737991426a822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9442000000-39166a79725652c2336e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteinyl-Serine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Positive-QTOFsplash10-0a6u-4940000000-eea66014fc6c248215fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Positive-QTOFsplash10-004i-9200000000-3b8d7e944871fb3457f12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Positive-QTOFsplash10-0a6u-9000000000-6233806693d8086a8a872017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Negative-QTOFsplash10-0a4i-1950000000-98cb50c81b1831f979432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Negative-QTOFsplash10-0f9l-2900000000-41c4fd2f14b4376117612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Negative-QTOFsplash10-0kar-9200000000-52862124abf22e2b3cda2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Positive-QTOFsplash10-0a4i-3690000000-5c2f6309b75ccf5b0b7e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Positive-QTOFsplash10-056r-9000000000-9f10dfb0dbb5607d88e92021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Positive-QTOFsplash10-0a4i-9000000000-3e217c8bf8894b68cf152021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 10V, Negative-QTOFsplash10-0udi-0900000000-aaa7d19c01a7848975852021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 20V, Negative-QTOFsplash10-0udi-7900000000-258631e319f86686e4912021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteinyl-Serine 40V, Negative-QTOFsplash10-0ac3-9000000000-0477f18db206e48d6f832021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098196
KNApSAcK IDNot Available
Chemspider ID15746256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21759496
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wilkinson BL, Day S, Malins LR, Apostolopoulos V, Payne RJ: Self-adjuvanting multicomponent cancer vaccine candidates combining per-glycosylated MUC1 glycopeptides and the Toll-like receptor 2 agonist Pam3CysSer. Angew Chem Int Ed Engl. 2011 Feb 11;50(7):1635-9. doi: 10.1002/anie.201006115. Epub 2011 Jan 7. [PubMed:21308921 ]
  2. Wilkinson BL, Day S, Chapman R, Perrier S, Apostolopoulos V, Payne RJ: Synthesis and immunological evaluation of self-assembling and self-adjuvanting tricomponent glycopeptide cancer-vaccine candidates. Chemistry. 2012 Dec 14;18(51):16540-8. doi: 10.1002/chem.201202629. Epub 2012 Oct 22. [PubMed:23090901 ]
  3. Wilkinson BL, Malins LR, Chun CK, Payne RJ: Synthesis of MUC1-lipopeptide chimeras. Chem Commun (Camb). 2010 Sep 14;46(34):6249-51. doi: 10.1039/c0cc01360a. Epub 2010 Jul 28. [PubMed:20664875 ]
  4. Fernandes I, Frisch B, Muller S, Schuber F: Synthetic lipopeptides incorporated in liposomes: in vitro stimulation of the proliferation of murine splenocytes and in vivo induction of an immune response against a peptide antigen. Mol Immunol. 1997 Jun;34(8-9):569-76. [PubMed:9393959 ]