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Showing metabocard for Cystathione (HMDB0303077)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:08:13 UTC
Update Date2021-09-23 23:08:14 UTC
HMDB IDHMDB0303077
Secondary Accession NumbersNone
Metabolite Identification
Common NameCystathione
DescriptionCystathione, also known as dl-cystathionine, belongs to cysteine and derivatives class of compounds. Those are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Cystathione is soluble (in water) and a moderately acidic compound (based on its pKa). Cystathione can be found in corn, which makes cystathione a potential biomarker for the consumption of this food product. Cystathione may be a unique E.coli metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303077 (Cystathione)


  Mrv1652305221920012D          

 14 13  0  0  0  0            999 V2000
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303077 (Cystathione)

HMDB0303077
     RDKit          3D
Cystathione
 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.9585   -1.0604   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    0.0287   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.0061    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.1520    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -1.2214    0.0328 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.1869   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.0014   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    1.2200   -0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.0154   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -0.9685   -1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0941   -0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.0590   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.0187   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.8447    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -1.8195   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.7395   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.9774   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.9865    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    0.7937    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    1.1192    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.2127    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.2027    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.1322   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.0117   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.0578   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    1.1845    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.8855   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    1.8055    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0303077 (Cystathione)


  Mrv1652305221920012D          

 14 13  0  0  0  0            999 V2000
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303077

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
ILRYLPWNYFXEMH-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.262

> <EXACT_MASS>
222.067427636

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.06626391668789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-4.01

> <JCHEM_LOGP>
-5.818502121951177

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.514696511113594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.793798721038319

> <JCHEM_PKA_STRONGEST_BASIC>
9.659588767699923

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
51.568900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cystathionine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303077 (Cystathione)

HMDB0303077
     RDKit          3D
Cystathione
 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.9585   -1.0604   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    0.0287   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.0061    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.1520    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -1.2214    0.0328 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.1869   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.0014   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    1.2200   -0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.0154   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -0.9685   -1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0941   -0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.0590   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.0187   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.8447    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -1.8195   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.7395   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.9774   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.9865    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    0.7937    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    1.1192    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.2127    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.2027    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.1322   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.0117   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.0578   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    1.1845    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.8855   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    1.8055    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END
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PDB for HMDB0303077 (Cystathione)

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.978   3.644   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.310  -0.206   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      11.646   2.104   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.312  -0.206   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1   14                                                       
CONECT    3    5   14                                                       
CONECT    4    1    6    8                                                  
CONECT    5    3    7    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    5   12   13                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    2    3                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0303077 (Cystathione)

COMPND    HMDB0303077
HETATM    1  N1  UNL     1      -1.958  -1.060  -0.957  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.522   0.029  -0.200  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.921  -0.006   1.187  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.399   0.152   1.038  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.209  -1.221   0.033  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.997  -1.187  -0.170  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.397  -0.001  -0.988  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.985   1.220  -0.330  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.853   0.015  -1.269  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.380  -0.968  -1.838  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.644   1.094  -0.917  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.007  -0.059  -0.136  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.565  -1.019  -0.729  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.782   0.845   0.529  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.688  -1.819  -0.989  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.723  -0.740  -1.913  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.285   0.977  -0.708  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.076  -0.987   1.668  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.302   0.794   1.844  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.198   1.119   0.492  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.090   0.213   2.031  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.518  -1.203   0.827  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.329  -2.132  -0.664  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.891   0.012  -1.982  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.419   2.058  -0.791  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.194   1.184   0.692  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.443   0.885  -0.320  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.923   1.806   0.328  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26
CONECT    9   10   10   11
CONECT   11   27
CONECT   12   13   13   14
CONECT   14   28
END
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SMILES for HMDB0303077 (Cystathione)

NC(CCSCC(N)C(O)=O)C(O)=O
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INCHI for HMDB0303077 (Cystathione)

InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CystathioneChEBI
DL-CystathionineChEBI
Chemical FormulaC7H14N2O4S
Average Molecular Weight222.262
Monoisotopic Molecular Weight222.067427636
IUPAC Name2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Traditional Namecystathionine
CAS Registry NumberNot Available
SMILES
NC(CCSCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
InChI KeyILRYLPWNYFXEMH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-4ALOGPS
logP-5.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.57 m³·mol⁻¹ChemAxon
Polarizability22.07 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
AllCCS[M+H]+146.70232859911
AllCCS[M+H-H2O]+143.40432859911
AllCCS[M+Na]+150.6432859911
AllCCS[M+NH4]+149.76132859911
AllCCS[M-H]-146.18232859911
AllCCS[M+Na-2H]-147.31932859911
AllCCS[M+HCOO]-148.64832859911
DeepCCS[M+H]+143.2230932474
DeepCCS[M-H]-139.29630932474
DeepCCS[M-2H]-177.08630932474
DeepCCS[M+Na]+152.75130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cystathione,3TMS,isomer #1C[Si](C)(C)NC(CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2170.5Semi standard non polar33892256
Cystathione,3TMS,isomer #1C[Si](C)(C)NC(CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2205.1Standard non polar33892256
Cystathione,3TMS,isomer #1C[Si](C)(C)NC(CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3105.0Standard polar33892256
Cystathione,3TMS,isomer #10C[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2382.2Semi standard non polar33892256
Cystathione,3TMS,isomer #10C[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2279.9Standard non polar33892256
Cystathione,3TMS,isomer #10C[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3076.0Standard polar33892256
Cystathione,3TMS,isomer #2C[Si](C)(C)NC(CSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2148.7Semi standard non polar33892256
Cystathione,3TMS,isomer #2C[Si](C)(C)NC(CSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2225.7Standard non polar33892256
Cystathione,3TMS,isomer #2C[Si](C)(C)NC(CSCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3162.1Standard polar33892256
Cystathione,3TMS,isomer #3C[Si](C)(C)NC(CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2216.2Semi standard non polar33892256
Cystathione,3TMS,isomer #3C[Si](C)(C)NC(CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2206.6Standard non polar33892256
Cystathione,3TMS,isomer #3C[Si](C)(C)NC(CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2955.0Standard polar33892256
Cystathione,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2310.7Semi standard non polar33892256
Cystathione,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2259.7Standard non polar33892256
Cystathione,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CSCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3427.8Standard polar33892256
Cystathione,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2322.9Semi standard non polar33892256
Cystathione,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2269.0Standard non polar33892256
Cystathione,3TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3220.7Standard polar33892256
Cystathione,3TMS,isomer #6C[Si](C)(C)NC(CSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2216.3Semi standard non polar33892256
Cystathione,3TMS,isomer #6C[Si](C)(C)NC(CSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2205.9Standard non polar33892256
Cystathione,3TMS,isomer #6C[Si](C)(C)NC(CSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2955.8Standard polar33892256
Cystathione,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2325.9Semi standard non polar33892256
Cystathione,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2222.0Standard non polar33892256
Cystathione,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3370.8Standard polar33892256
Cystathione,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2304.2Semi standard non polar33892256
Cystathione,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2300.9Standard non polar33892256
Cystathione,3TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3270.6Standard polar33892256
Cystathione,3TMS,isomer #9C[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2372.4Semi standard non polar33892256
Cystathione,3TMS,isomer #9C[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2261.2Standard non polar33892256
Cystathione,3TMS,isomer #9C[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3114.5Standard polar33892256
Cystathione,4TMS,isomer #1C[Si](C)(C)NC(CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2212.3Semi standard non polar33892256
Cystathione,4TMS,isomer #1C[Si](C)(C)NC(CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2267.1Standard non polar33892256
Cystathione,4TMS,isomer #1C[Si](C)(C)NC(CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2553.9Standard polar33892256
Cystathione,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2299.6Semi standard non polar33892256
Cystathione,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2321.9Standard non polar33892256
Cystathione,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2988.7Standard polar33892256
Cystathione,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2291.4Semi standard non polar33892256
Cystathione,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2353.5Standard non polar33892256
Cystathione,4TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3032.1Standard polar33892256
Cystathione,4TMS,isomer #4C[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2343.9Semi standard non polar33892256
Cystathione,4TMS,isomer #4C[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2346.3Standard non polar33892256
Cystathione,4TMS,isomer #4C[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2739.0Standard polar33892256
Cystathione,4TMS,isomer #5C[Si](C)(C)NC(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2335.2Semi standard non polar33892256
Cystathione,4TMS,isomer #5C[Si](C)(C)NC(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2333.4Standard non polar33892256
Cystathione,4TMS,isomer #5C[Si](C)(C)NC(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2752.1Standard polar33892256
Cystathione,4TMS,isomer #6C[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2331.8Semi standard non polar33892256
Cystathione,4TMS,isomer #6C[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2359.9Standard non polar33892256
Cystathione,4TMS,isomer #6C[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2709.7Standard polar33892256
Cystathione,4TMS,isomer #7C[Si](C)(C)NC(CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2345.9Semi standard non polar33892256
Cystathione,4TMS,isomer #7C[Si](C)(C)NC(CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2317.8Standard non polar33892256
Cystathione,4TMS,isomer #7C[Si](C)(C)NC(CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2780.9Standard polar33892256
Cystathione,4TMS,isomer #8C[Si](C)(C)N(C(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2513.8Semi standard non polar33892256
Cystathione,4TMS,isomer #8C[Si](C)(C)N(C(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2428.3Standard non polar33892256
Cystathione,4TMS,isomer #8C[Si](C)(C)N(C(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2877.2Standard polar33892256
Cystathione,5TMS,isomer #1C[Si](C)(C)NC(CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2338.9Semi standard non polar33892256
Cystathione,5TMS,isomer #1C[Si](C)(C)NC(CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2368.1Standard non polar33892256
Cystathione,5TMS,isomer #1C[Si](C)(C)NC(CSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2463.2Standard polar33892256
Cystathione,5TMS,isomer #2C[Si](C)(C)NC(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2313.4Semi standard non polar33892256
Cystathione,5TMS,isomer #2C[Si](C)(C)NC(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2381.3Standard non polar33892256
Cystathione,5TMS,isomer #2C[Si](C)(C)NC(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2433.4Standard polar33892256
Cystathione,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2507.5Semi standard non polar33892256
Cystathione,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2462.7Standard non polar33892256
Cystathione,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2605.3Standard polar33892256
Cystathione,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2515.5Semi standard non polar33892256
Cystathione,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2463.5Standard non polar33892256
Cystathione,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2605.6Standard polar33892256
Cystathione,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2531.6Semi standard non polar33892256
Cystathione,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2487.2Standard non polar33892256
Cystathione,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2394.8Standard polar33892256
Cystathione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2832.7Semi standard non polar33892256
Cystathione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2790.7Standard non polar33892256
Cystathione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3186.1Standard polar33892256
Cystathione,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3056.4Semi standard non polar33892256
Cystathione,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2826.7Standard non polar33892256
Cystathione,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3167.8Standard polar33892256
Cystathione,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2832.0Semi standard non polar33892256
Cystathione,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2800.7Standard non polar33892256
Cystathione,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3237.3Standard polar33892256
Cystathione,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2904.0Semi standard non polar33892256
Cystathione,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2767.4Standard non polar33892256
Cystathione,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3082.9Standard polar33892256
Cystathione,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3010.4Semi standard non polar33892256
Cystathione,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2856.9Standard non polar33892256
Cystathione,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CSCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3388.1Standard polar33892256
Cystathione,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2984.8Semi standard non polar33892256
Cystathione,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2821.1Standard non polar33892256
Cystathione,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3242.8Standard polar33892256
Cystathione,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2895.9Semi standard non polar33892256
Cystathione,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2766.8Standard non polar33892256
Cystathione,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3083.6Standard polar33892256
Cystathione,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3001.9Semi standard non polar33892256
Cystathione,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2825.2Standard non polar33892256
Cystathione,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3339.1Standard polar33892256
Cystathione,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2990.4Semi standard non polar33892256
Cystathione,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2847.7Standard non polar33892256
Cystathione,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3286.6Standard polar33892256
Cystathione,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3026.2Semi standard non polar33892256
Cystathione,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2806.8Standard non polar33892256
Cystathione,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3191.7Standard polar33892256
Cystathione,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3063.9Semi standard non polar33892256
Cystathione,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2962.9Standard non polar33892256
Cystathione,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2949.3Standard polar33892256
Cystathione,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3202.7Semi standard non polar33892256
Cystathione,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3031.9Standard non polar33892256
Cystathione,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3164.7Standard polar33892256
Cystathione,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3195.1Semi standard non polar33892256
Cystathione,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3060.3Standard non polar33892256
Cystathione,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3193.2Standard polar33892256
Cystathione,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3226.6Semi standard non polar33892256
Cystathione,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3008.8Standard non polar33892256
Cystathione,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3035.4Standard polar33892256
Cystathione,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCSCC(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)C(=O)O3267.8Semi standard non polar33892256
Cystathione,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCSCC(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)C(=O)O3035.0Standard non polar33892256
Cystathione,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CCSCC(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)C(=O)O3043.9Standard polar33892256
Cystathione,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3243.7Semi standard non polar33892256
Cystathione,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3025.8Standard non polar33892256
Cystathione,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3015.4Standard polar33892256
Cystathione,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CSCCC(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)C(=O)O3244.7Semi standard non polar33892256
Cystathione,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CSCCC(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)C(=O)O3018.4Standard non polar33892256
Cystathione,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CSCCC(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)C(=O)O3064.5Standard polar33892256
Cystathione,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3370.2Semi standard non polar33892256
Cystathione,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3066.8Standard non polar33892256
Cystathione,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3112.2Standard polar33892256
Cystathione,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCCC(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)C(=O)O[Si](C)(C)C(C)(C)C3431.5Semi standard non polar33892256
Cystathione,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCCC(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)C(=O)O[Si](C)(C)C(C)(C)C3196.5Standard non polar33892256
Cystathione,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSCCC(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)C(=O)O[Si](C)(C)C(C)(C)C2949.3Standard polar33892256
Cystathione,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCSCC(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)C(=O)O[Si](C)(C)C(C)(C)C3424.8Semi standard non polar33892256
Cystathione,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCSCC(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)C(=O)O[Si](C)(C)C(C)(C)C3211.7Standard non polar33892256
Cystathione,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCSCC(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)C(=O)O[Si](C)(C)C(C)(C)C2933.4Standard polar33892256
Cystathione,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCCC(C(=O)O)N([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)C3586.8Semi standard non polar33892256
Cystathione,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCCC(C(=O)O)N([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)C3261.3Standard non polar33892256
Cystathione,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSCCC(C(=O)O)N([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)C2989.7Standard polar33892256
Cystathione,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCSCC(C(=O)O)N([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)C3584.4Semi standard non polar33892256
Cystathione,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCSCC(C(=O)O)N([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)C3262.6Standard non polar33892256
Cystathione,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CCSCC(C(=O)O)N([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)C2990.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 10V, Positive-QTOFsplash10-0a6r-1940000000-1388f9f7ee0c2695b9d12015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 20V, Positive-QTOFsplash10-01sc-6900000000-8a91a47639d4cb5361ac2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 40V, Positive-QTOFsplash10-0uki-9800000000-1a8f7f3af9a25864d89d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 10V, Negative-QTOFsplash10-0fk9-0980000000-f204ce08c3c67593f6d52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 20V, Negative-QTOFsplash10-00si-2920000000-9ccbb781c5a13eb5743e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 40V, Negative-QTOFsplash10-008l-9400000000-5f87c7127900772945612015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 10V, Positive-QTOFsplash10-0089-4940000000-7532e86a5529a25a2c9f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 20V, Positive-QTOFsplash10-000i-9200000000-81b9675b58af641c68062021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 40V, Positive-QTOFsplash10-000i-9000000000-d6e5d148f3f2fa9352842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 10V, Negative-QTOFsplash10-0089-1920000000-4294fc275740c65fbb362021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 20V, Negative-QTOFsplash10-001i-6900000000-d8835185df7f1240386b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystathione 40V, Negative-QTOFsplash10-001i-9000000000-27cb7fe765a4fc3d89682021-10-21Wishart 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 IDFDB007661
KNApSAcK IDC00001392
Chemspider ID811
KEGG Compound IDC00542
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound834
PDB IDNot Available
ChEBI ID17755
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 ReferencesNot Available