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Showing metabocard for L-Cystathionine (HMDB0000099)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:55:54 UTC
HMDB IDHMDB0000099
Secondary Accession Numbers
  • HMDB0003614
  • HMDB00099
  • HMDB03614
Metabolite Identification
Common NameL-Cystathionine
DescriptionCystathionine is a dipeptide formed by serine and homocysteine. Cystathioninuria is a prominent manifestation of vitamin-B6 deficiency. The transsulfuration of methionine yields homocysteine, which combines with serine to form cystathionine, the proximate precursor of cysteine through the enzymatic activity of cystathionase. In conditions in which cystathionine gamma-synthase or cystathionase is deficient, for example, there is cystathioninuria. Although cystathionine has not been detected in normal human serum or plasma by most conventional methods, gas chromatographic/mass spectrometric methodology detected a mean concentration of cystathionine in normal human serum of 140 nM, with a range of 65 to 301 nM. Cystathionine concentrations in CSF have been 10, 1, and 0.5 uM, and "not detected". Only traces (i.e., <1 uM) of cystathionine are present in normal CSF.587. Gamma-cystathionase deficiency (also known as Cystathioninuria), which is an autosomal recessive disorder (NIH: 2428), provided the first instance in which, in a human, the major biochemical abnormality due to a defined enzyme defect was clearly shown to be alleviated by administration of large doses of pyridoxine. The response in gamma-cystathionase-deficient patients is not attributable to correction of a preexisting deficiency of this vitamin (OMMBID, Chap. 88).
Structure
Data?1592419976
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000099 (L-Cystathionine)

 
  Mrv1652309032023522D          
 
 14 13  0  0  1  0            999 V2000
   11.4612   -9.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1305   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612  -10.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8416   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -9.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -8.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5945   -9.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3056   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167   -9.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7278   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4389   -9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7278  -10.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0000099 (L-Cystathionine)

HMDB0000099
     RDKit          3D
L-Cystathionine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.1595   -0.8959   -0.9761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -0.2482   -0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8803   -0.5119   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.0868    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.3423   -0.2167 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.3759    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.0808    0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6923    0.6160   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.3504    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -2.0620    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.9678   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    1.1913    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    1.6625   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    2.0564    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -1.2535   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -1.6639   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -0.6878    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.0062   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -1.5945   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    1.1967    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -0.3034    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    0.0789    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.4969    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.5982    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.6534   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    0.3015   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -1.4278   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.9204    0.5921 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  1
  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  1
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0000099 (L-Cystathionine)

 
  Mrv1652309032023522D          
 
 14 13  0  0  1  0            999 V2000
   11.4612   -9.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1305   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612  -10.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8416   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -9.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -8.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5945   -9.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3056   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167   -9.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7278   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4389   -9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7278  -10.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000099

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCSC[C@H](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)/t4-,5-/m0/s1

> <INCHI_KEY>
ILRYLPWNYFXEMH-WHFBIAKZSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.262

> <EXACT_MASS>
222.067427636

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.01922512395099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(2R)-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>
126.64000000000001

> <JCHEM_REFRACTIVITY>
51.568900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cystathionine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000099 (L-Cystathionine)

HMDB0000099
     RDKit          3D
L-Cystathionine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.1595   -0.8959   -0.9761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -0.2482   -0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8803   -0.5119   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.0868    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.3423   -0.2167 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.3759    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.0808    0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6923    0.6160   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.3504    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -2.0620    1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.9678   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    1.1913    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    1.6625   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    2.0564    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -1.2535   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -1.6639   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -0.6878    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.0062   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -1.5945   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    1.1967    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -0.3034    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    0.0789    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.4969    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.5982    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.6534   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    0.3015   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -1.4278   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.9204    0.5921 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  1
  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  1
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END
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PDB for HMDB0000099 (L-Cystathionine)

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0      21.394 -18.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.644 -17.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.067 -17.724   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      21.394 -20.067   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      23.971 -18.505   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.739 -18.505   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.067 -16.163   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      25.376 -17.724   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      26.704 -18.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.031 -17.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.359 -18.505   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      28.031 -16.007   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      30.686 -17.724   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.359 -20.067   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2    8                                                       
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0000099 (L-Cystathionine)

COMPND    HMDB0000099
HETATM    1  N1  UNL     1      -4.160  -0.896  -0.976  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.282  -0.248  -0.002  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.880  -0.512  -0.442  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.826   0.087   0.459  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.825  -0.342  -0.217  1.00  0.00           S  
HETATM    6  C4  UNL     1       2.067   0.376   0.865  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.474   0.081   0.397  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.692   0.616  -0.930  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.793  -1.350   0.434  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.692  -2.062   1.465  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.232  -1.968  -0.726  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.623   1.191   0.031  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.496   1.662  -0.757  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.002   2.056   0.919  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.030  -1.253  -0.521  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.666  -1.664  -1.479  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.458  -0.688   1.020  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.747  -0.006  -1.432  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.684  -1.594  -0.620  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.923   1.197   0.445  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.945  -0.303   1.492  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.933   0.079   1.910  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.963   1.497   0.847  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.201   0.598   1.062  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.758   1.653  -0.849  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.936   0.301  -1.565  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.743  -1.428  -1.421  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.586   2.920   0.592  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 HMDB0000099 (L-Cystathionine)

N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O
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INCHI for HMDB0000099 (L-Cystathionine)

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)/t4-,5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R)-S-(2-Amino-2-carboxyethyl)-L-homocysteineChEBI
L-(+)-CystathionineChEBI
S-(beta-Amino-beta-carboxyethyl)homocysteineChEBI
S-(b-Amino-b-carboxyethyl)homocysteineGenerator
S-(Β-amino-β-carboxyethyl)homocysteineGenerator
CystathionineHMDB
S-[(2R)-2-Amino-2-carboxyethyl]-L-homocysteineHMDB
[R-(R*,s*)]-2-amino-4-[(2-amino-2-carboxyethyl)thio]-butanoateHMDB
[R-(R*,s*)]-2-amino-4-[(2-amino-2-carboxyethyl)thio]-butanoic acidHMDB
Chemical FormulaC7H14N2O4S
Average Molecular Weight222.262
Monoisotopic Molecular Weight222.067427636
IUPAC Name(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Traditional NameL-cystathionine
CAS Registry Number56-88-2
SMILES
N[C@@H](CCSC[C@H](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)/t4-,5-/m0/s1
InChI KeyILRYLPWNYFXEMH-WHFBIAKZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • Alpha-amino acid
  • L-alpha-amino acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Thioether
  • Dialkylthioether
  • Sulfenyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point312 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility22 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker144.40530932474
[M-H]-MetCCS_train_neg139.51430932474
[M+H]+MetCCS_train_pos147.03930932474
[M-H]-Not Available142.1http://allccs.zhulab.cn/database/detail?ID=AllCCS00000006
[M+H]+Not Available147.3http://allccs.zhulab.cn/database/detail?ID=AllCCS00000006
Predicted Molecular Properties
PropertyValueSource
Water Solubility17.3 g/LALOGPS
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
Polarizability22.02 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]+150.03831661259
DarkChem[M-H]-145.26931661259
AllCCS[M+H]+146.70232859911
AllCCS[M-H]-146.18232859911
DeepCCS[M+H]+145.09930932474
DeepCCS[M-H]-142.71830932474
DeepCCS[M-2H]-176.8730932474
DeepCCS[M+Na]+151.56130932474
AllCCS[M+H]+146.732859911
AllCCS[M+H-H2O]+143.432859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-146.232859911
AllCCS[M+Na-2H]-147.332859911
AllCCS[M+HCOO]-148.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-CystathionineN[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O3020.9Standard polar33892256
L-CystathionineN[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O1841.8Standard non polar33892256
L-CystathionineN[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O2351.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Cystathionine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@H](N)C(=O)O2103.1Semi standard non polar33892256
L-Cystathionine,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O2113.2Semi standard non polar33892256
L-Cystathionine,1TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O2201.3Semi standard non polar33892256
L-Cystathionine,1TMS,isomer #4C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O2179.4Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O[Si](C)(C)C2095.7Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #2C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2146.2Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2158.6Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #4C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2159.6Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #5C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2148.6Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #6C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O2220.7Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #7C[Si](C)(C)N([C@@H](CCSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2310.5Semi standard non polar33892256
L-Cystathionine,2TMS,isomer #8C[Si](C)(C)N([C@@H](CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2295.6Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2149.0Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2202.3Standard non polar33892256
L-Cystathionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3200.2Standard polar33892256
L-Cystathionine,3TMS,isomer #10C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2341.4Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #10C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2269.6Standard non polar33892256
L-Cystathionine,3TMS,isomer #10C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3108.2Standard polar33892256
L-Cystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2143.8Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2221.0Standard non polar33892256
L-Cystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3274.9Standard polar33892256
L-Cystathionine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2223.4Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2216.4Standard non polar33892256
L-Cystathionine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O3025.3Standard polar33892256
L-Cystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2282.6Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2261.6Standard non polar33892256
L-Cystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3522.5Standard polar33892256
L-Cystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2275.5Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2272.4Standard non polar33892256
L-Cystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3277.7Standard polar33892256
L-Cystathionine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2225.3Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2217.2Standard non polar33892256
L-Cystathionine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C3026.2Standard polar33892256
L-Cystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2297.8Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2229.3Standard non polar33892256
L-Cystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3450.1Standard polar33892256
L-Cystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2279.3Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2305.1Standard non polar33892256
L-Cystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3343.1Standard polar33892256
L-Cystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2351.2Semi standard non polar33892256
L-Cystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2254.1Standard non polar33892256
L-Cystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3152.1Standard polar33892256
L-Cystathionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2208.2Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2275.9Standard non polar33892256
L-Cystathionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2605.5Standard polar33892256
L-Cystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2286.1Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2321.9Standard non polar33892256
L-Cystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3061.1Standard polar33892256
L-Cystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2279.6Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2357.2Standard non polar33892256
L-Cystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3116.3Standard polar33892256
L-Cystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2314.4Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2348.5Standard non polar33892256
L-Cystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2756.5Standard polar33892256
L-Cystathionine,4TMS,isomer #5C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2318.7Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #5C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2335.4Standard non polar33892256
L-Cystathionine,4TMS,isomer #5C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2774.7Standard polar33892256
L-Cystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2337.8Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2324.2Standard non polar33892256
L-Cystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2806.8Standard polar33892256
L-Cystathionine,4TMS,isomer #7C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2298.8Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #7C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2361.2Standard non polar33892256
L-Cystathionine,4TMS,isomer #7C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2724.1Standard polar33892256
L-Cystathionine,4TMS,isomer #8C[Si](C)(C)N([C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2454.1Semi standard non polar33892256
L-Cystathionine,4TMS,isomer #8C[Si](C)(C)N([C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2420.2Standard non polar33892256
L-Cystathionine,4TMS,isomer #8C[Si](C)(C)N([C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2874.3Standard polar33892256
L-Cystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2336.4Semi standard non polar33892256
L-Cystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2372.9Standard non polar33892256
L-Cystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2478.0Standard polar33892256
L-Cystathionine,5TMS,isomer #2C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2300.3Semi standard non polar33892256
L-Cystathionine,5TMS,isomer #2C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2385.9Standard non polar33892256
L-Cystathionine,5TMS,isomer #2C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2445.1Standard polar33892256
L-Cystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2464.7Semi standard non polar33892256
L-Cystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2470.3Standard non polar33892256
L-Cystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2577.9Standard polar33892256
L-Cystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2481.1Semi standard non polar33892256
L-Cystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2469.4Standard non polar33892256
L-Cystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2578.0Standard polar33892256
L-Cystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2518.6Semi standard non polar33892256
L-Cystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2486.2Standard non polar33892256
L-Cystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2389.9Standard polar33892256
L-Cystathionine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@H](N)C(=O)O2357.6Semi standard non polar33892256
L-Cystathionine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O2364.3Semi standard non polar33892256
L-Cystathionine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O2454.6Semi standard non polar33892256
L-Cystathionine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O2423.7Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2560.8Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2628.4Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2635.2Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2651.2Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2626.1Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2685.6Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N([C@@H](CCSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2759.7Semi standard non polar33892256
L-Cystathionine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2746.6Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2849.3Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2795.7Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3247.8Standard polar33892256
L-Cystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3049.7Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2833.8Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3174.0Standard polar33892256
L-Cystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2848.5Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2804.4Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3307.5Standard polar33892256
L-Cystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2912.7Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2770.3Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3116.2Standard polar33892256
L-Cystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2993.3Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2856.6Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3450.1Standard polar33892256
L-Cystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2974.5Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2835.7Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3279.5Standard polar33892256
L-Cystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2915.5Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2771.8Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3116.7Standard polar33892256
L-Cystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2998.0Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2822.5Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3391.0Standard polar33892256
L-Cystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2983.3Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2866.4Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3332.9Standard polar33892256
L-Cystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3025.4Semi standard non polar33892256
L-Cystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2815.2Standard non polar33892256
L-Cystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3197.7Standard polar33892256
L-Cystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](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)C3100.0Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](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)C2954.5Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](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)C2983.4Standard polar33892256
L-Cystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3206.8Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3026.8Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3206.6Standard polar33892256
L-Cystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3207.0Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3062.3Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3241.0Standard polar33892256
L-Cystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)C3234.2Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)C3012.7Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)C3049.4Standard polar33892256
L-Cystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)O3276.1Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)O3034.7Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)O3058.5Standard polar33892256
L-Cystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)O3255.1Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)O3016.5Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)O3078.6Standard polar33892256
L-Cystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)C3262.7Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)C3031.5Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)C3029.4Standard polar33892256
L-Cystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CCSC[C@@H](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)C3368.8Semi standard non polar33892256
L-Cystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CCSC[C@@H](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)C3090.4Standard non polar33892256
L-Cystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CCSC[C@@H](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)C3102.1Standard polar33892256
L-Cystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)C3457.7Semi standard non polar33892256
L-Cystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)C3176.7Standard non polar33892256
L-Cystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@@H](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)C2965.1Standard polar33892256
L-Cystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)C3460.8Semi standard non polar33892256
L-Cystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)C3195.7Standard non polar33892256
L-Cystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@@H](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)C2951.6Standard polar33892256
L-Cystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC[C@@H](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)C3581.0Semi standard non polar33892256
L-Cystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC[C@@H](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)C3258.5Standard non polar33892256
L-Cystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC[C@@H](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)C2991.6Standard polar33892256
L-Cystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](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)C3583.3Semi standard non polar33892256
L-Cystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](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)C3258.1Standard non polar33892256
L-Cystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC[C@@H](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)C2992.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)splash10-00fr-8950000000-640b4294e37e5a01048d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-MS (2 TMS)splash10-0f7c-7910000000-91f9f2b2dd44a3cdb2762014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-MS (3 TMS)splash10-00or-1940000000-c0d688e4ea87ff3e03fa2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-MS (4 TMS)splash10-00or-0980000000-7d816de782a902900d0e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-EI-TOF (Non-derivatized)splash10-00fr-8950000000-640b4294e37e5a01048d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized)splash10-0f7c-7910000000-91f9f2b2dd44a3cdb2762017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized)splash10-00or-1940000000-c0d688e4ea87ff3e03fa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized)splash10-00or-0980000000-7d816de782a902900d0e2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9410000000-9487e9168e86a22979312016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (2 TMS) - 70eV, Positivesplash10-00dm-9665000000-608a6335880ad1c2519d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Cystathionine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0089-1980000000-99cb7d1da067e5436b092012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-000i-9200000000-fb776970b6ef36e727252012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-000i-9200000000-fb776970b6ef36e727252012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-00fr-0690000000-0b572de3fcbc7e2f13cc2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-000t-0900000000-5788192b32aadd177e332012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-000b-4900000000-b86ac7de446a762365bd2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-000j-9800000000-75ff1bc6e325692a9da92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-00kr-9100000000-6517562dc0f31a85afc82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-001i-0900000000-d1628d0a880f1b6e6d902012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-000i-9000000000-9a2e1e54b77216e2df722012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-00di-0090000000-36678c2f0bf1b01cc9d42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive-QTOFsplash10-05fr-0190000000-e575f57f0d76ef6afa492012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-00e9-0940000000-962ae510f06296b988782012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF , negative-QTOFsplash10-00e9-0940000000-27da1912eac54f485bfa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOFsplash10-00fr-0690000000-82fe2198c98660008c042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOFsplash10-000t-0900000000-58cceb69cceeff79606c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOFsplash10-000b-4900000000-5877787c54120dc165c92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOFsplash10-000j-9800000000-fd29b0fcf62b738318292017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOFsplash10-00kr-9100000000-6517562dc0f31a85afc82017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Cystathionine 10V, Positive-QTOFsplash10-05di-1930000000-887e3ad7da04e4f1aac92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Cystathionine 20V, Positive-QTOFsplash10-01uc-6900000000-563444ac8ab7179972682016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Cystathionine 40V, Positive-QTOFsplash10-0uki-9700000000-35397d8e2ab2c6582c522016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Cystathionine 10V, Negative-QTOFsplash10-00di-0970000000-d0f0a96ca41d1f751c262016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Cystathionine 20V, Negative-QTOFsplash10-0089-3910000000-22200c974305822456d82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Cystathionine 40V, Negative-QTOFsplash10-008l-9300000000-0dfaab5efe3438889c3c2016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Urine
Tissue Locations
  • Brain
  • Kidney
  • Liver
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.329 (0.150-0.661) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.0440-0.342 uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified0.17 (0.1 – 0.27) uMChildren (1-13 years old)BothNormal details
BloodDetected and Quantified1.0 (0.3-5.5) uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.126 (0.065 - 0.301) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.024 +/- 0.006 uMChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified1.84 (0.39-3.28) umol/mmol creatinineAdult (>18 years old)BothNormal
      Not Available
 details
UrineDetected and Quantified<2.036 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified<4.98 umol/mmol creatinineAdolescent (13-18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.94-2.3 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified14.7 (3.9-20.7) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified<3.39 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified<34.16 umol/mmol creatinineInfant (0-1 year old)Not SpecifiedNormal details
UrineDetected and Quantified10.73 (6.39-17.60) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
UrineDetected and Quantified0.80-1.6 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified<6.33 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified0-17 umol/mmol creatinineInfant (0-1 year old)Both
Normal		 details
UrineDetected and Quantified32.79 +/- 27.13 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified36.18 +/- 35.05 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified41.83 +/- 32.79 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified1.54 ± 1.09 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified<2.94 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.35 +/- 0.65 umol/mmol creatinineInfant (0-1 year old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.552 uMChildren (1-13 years old)MaleHypermethioninemia details
BloodDetected and Quantified10 uMChildren (1-13 years old)FemaleCystathioninuria details
BloodDetected and Quantified1.56 (0.14 - 4.1) uMAdult (>18 years old)BothFolate Deficiency details
BloodDetected and Quantified0.82 (0.21 - 2.9) uMAdult (>18 years old)BothCobalamin Deficiency details
BloodDetected and Quantified0.14 (0.04-0.2) uMChildren (1-13 years old)BothAutism details
BloodDetected and Quantified1.03 +/- 0.22 uMElderly (>65 years old)BothAlzheimer's disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
UrineDetected and Quantified6.139 umol/mmol creatinineChildren (1-13 years old)Female
Cystathioninuria		 details
UrineDetected and Quantified6.897 umol/mmol creatinineChildren (1-13 years old)Female
Cystathioninuria		 details
UrineDetected and Quantified182.14 umol/mmol creatinineChildren (1-13 years old)FemaleCystathioninuria details
UrineDetected and Quantified84.795 umol/mmol creatinineChildren (1-13 years old)FemaleCystathioninuria details
UrineDetected and Quantified216.623 umol/mmol creatinineChildren (1-13 years old)FemaleCystathioninuria details
UrineDetected and Quantified381.0 +/- 29.0 umol/mmol creatinineAdult (>18 years old)BothCystathioninuria details
UrineDetected and Quantified5.3 (1.0-9.6) umol/mmol creatinineAdult (>18 years old)BothCystathioninuria
    • MetaGene: Metabol...
 details
UrineDetected and Quantified1001.0 (158.0-1843.8) umol/mmol creatinineChildren (1-13 years old)BothGamma-Cystathionase deficiency
    • MetaGene: Metabol...
 details
UrineDetected and Quantified12.677 +/- 3.531 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified1.68 +/- 0.5 umol/mmol creatinineAdult (>18 years old)BothAlzheimer's disease details
Associated Disorders and Diseases
Disease References
Folate deficiency
  1. Stabler SP, Lindenbaum J, Savage DG, Allen RH: Elevation of serum cystathionine levels in patients with cobalamin and folate deficiency. Blood. 1993 Jun 15;81(12):3404-13. [PubMed:8507876 ]
Vitamin B12 deficiency
  1. Stabler SP, Lindenbaum J, Savage DG, Allen RH: Elevation of serum cystathionine levels in patients with cobalamin and folate deficiency. Blood. 1993 Jun 15;81(12):3404-13. [PubMed:8507876 ]
Alzheimer's disease
  1. Fonteh AN, Harrington RJ, Tsai A, Liao P, Harrington MG: Free amino acid and dipeptide changes in the body fluids from Alzheimer's disease subjects. Amino Acids. 2007 Feb;32(2):213-24. Epub 2006 Oct 10. [PubMed:17031479 ]
Autism
  1. James SJ, Cutler P, Melnyk S, Jernigan S, Janak L, Gaylor DW, Neubrander JA: Metabolic biomarkers of increased oxidative stress and impaired methylation capacity in children with autism. Am J Clin Nutr. 2004 Dec;80(6):1611-7. [PubMed:15585776 ]
Hypermethioninemia
  1. Baric I, Fumic K, Glenn B, Cuk M, Schulze A, Finkelstein JD, James SJ, Mejaski-Bosnjak V, Pazanin L, Pogribny IP, Rados M, Sarnavka V, Scukanec-Spoljar M, Allen RH, Stabler S, Uzelac L, Vugrek O, Wagner C, Zeisel S, Mudd SH: S-adenosylhomocysteine hydrolase deficiency in a human: a genetic disorder of methionine metabolism. Proc Natl Acad Sci U S A. 2004 Mar 23;101(12):4234-9. Epub 2004 Mar 15. [PubMed:15024124 ]
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Cystathioninuria
  1. Sugahara K, Ohta J, Takemura M, Kodama H: Determination of cystathionine and perhydro-1,4-thiazepine-3,5-dicarboxylic acid in the urine of a patient with cystathioninuria using column liquid chromatography-mass spectrometry. J Chromatogr. 1992 Sep 2;579(2):318-23. [PubMed:1429979 ]
  2. Espinos C, Garcia-Cazorla A, Martinez-Rubio D, Martinez-Martinez E, Vilaseca MA, Perez-Duenas B, Kozich V, Palau F, Artuch R: Ancient origin of the CTH alelle carrying the c.200C>T (p.T67I) variant in patients with cystathioninuria. Clin Genet. 2010 Dec;78(6):554-9. doi: 10.1111/j.1399-0004.2010.01431.x. [PubMed:20584029 ]
  3. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001976
KNApSAcK IDC00007498
Chemspider ID388392
KEGG Compound IDC02291
BioCyc IDL-CYSTATHIONINE
BiGG ID39523
Wikipedia LinkCystathionine
METLIN ID39
PubChem Compound439258
PDB IDNot Available
ChEBI ID17482
Food Biomarker OntologyNot Available
VMH IDCYST_L
MarkerDB IDMDB00000052
Good Scents IDNot Available
References
Synthesis ReferenceYamagata, Shuzo; Akamatsu, Tsuyoshi; Iwama, Tomonori. Immobilization of Saccharomyces cerevisiae cystathionine gamma-lyase and application of the product to cystathionine synthesis. Applied and Environmental Microbiology (2004), 70(6), 3766-3768.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kraus JP, Janosik M, Kozich V, Mandell R, Shih V, Sperandeo MP, Sebastio G, de Franchis R, Andria G, Kluijtmans LA, Blom H, Boers GH, Gordon RB, Kamoun P, Tsai MY, Kruger WD, Koch HG, Ohura T, Gaustadnes M: Cystathionine beta-synthase mutations in homocystinuria. Hum Mutat. 1999;13(5):362-75. [PubMed:10338090 ]
  2. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  3. Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
  4. Ricci G, Santoro L, Achilli M, Matarese RM, Nardini M, Cavallini D: Similarity of the oxidation products of L-cystathionine by L-amino acid oxidase to those excreted by cystathioninuric patients. J Biol Chem. 1983 Sep 10;258(17):10511-7. [PubMed:6885789 ]
  5. Herrmann W, Schorr H, Bodis M, Knapp JP, Muller A, Stein G, Geisel J: Role of homocysteine, cystathionine and methylmalonic acid measurement for diagnosis of vitamin deficiency in high-aged subjects. Eur J Clin Invest. 2000 Dec;30(12):1083-9. [PubMed:11122323 ]
  6. Stabler SP, Lindenbaum J, Savage DG, Allen RH: Elevation of serum cystathionine levels in patients with cobalamin and folate deficiency. Blood. 1993 Jun 15;81(12):3404-13. [PubMed:8507876 ]
  7. Lefauconnier JM, Portemer C, Chatagner F: Free amino acids and related substances in human glial tumours and in fetal brain: comparison with normal adult brain. Brain Res. 1976 Nov 19;117(1):105-13. [PubMed:186155 ]
  8. James SJ, Cutler P, Melnyk S, Jernigan S, Janak L, Gaylor DW, Neubrander JA: Metabolic biomarkers of increased oxidative stress and impaired methylation capacity in children with autism. Am J Clin Nutr. 2004 Dec;80(6):1611-7. [PubMed:15585776 ]
  9. Shimizu H, Kakimoto Y, Sano I: A method of determination of cystathionine and its distribution in human brain. J Neurochem. 1966 Feb;13(2):65-73. [PubMed:5936154 ]
  10. Haurani FI, Hall CA, Rubin R: Megaloblastic anemia as a result of an abnormal transcobalamin II (Cardeza). J Clin Invest. 1979 Nov;64(5):1253-9. [PubMed:500809 ]
  11. Wisniewski K, Sturman JA, Devine E, Brown WT, Rudelli R, Wisniewski HM: Cystathionine disappearance with neuronal loss: a possible neuronal marker. Neuropediatrics. 1985 Aug;16(3):126-30. [PubMed:4047345 ]

Enzymes

Enzyme Details
1. Cystathionine gamma-lyase
General function:
Involved in pyridoxal phosphate binding
Specific function:
Catalyzes the last step in the trans-sulfuration pathway from methionine to cysteine. Has broad substrate specificity. Converts cystathionine to cysteine, ammonia and 2-oxobutanoate. Converts two cysteine molecules to lanthionine and hydrogen sulfide. Can also accept homocysteine as substrate. Specificity depends on the levels of the endogenous substrates. Generates the endogenous signaling molecule hydrogen sulfide (H2S), and so contributes to the regulation of blood pressure. Acts as a cysteine-protein sulfhydrase by mediating sulfhydration of target proteins: sulfhydration consists of converting -SH groups into -SSH on specific cysteine residues of target proteins such as GAPDH, PTPN1 and NF-kappa-B subunit RELA, thereby regulating their function.
Gene Name:
CTH
Uniprot ID:
P32929
Molecular weight:
41259.91
Reactions
L-Cystathionine + Water → L-Cysteine + Ammonia + 2-Ketobutyric aciddetails
Enzyme Details
2. Cystathionine beta-synthase
General function:
Involved in cysteine biosynthetic process from serine
Specific function:
Only known pyridoxal phosphate-dependent enzyme that contains heme. Important regulator of hydrogen sulfide, especially in the brain, utilizing cysteine instead of serine to catalyze the formation of hydrogen sulfide. Hydrogen sulfide is a gastratransmitter with signaling and cytoprotective effects such as acting as a neuromodulator in the brain to protect neurons against hypoxic injury (By similarity).
Gene Name:
CBS
Uniprot ID:
P35520
Molecular weight:
60586.05
Reactions
L-Serine + Homocysteine → L-Cystathionine + Waterdetails