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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:41:33 UTC

HMDB ID

HMDB0000099

Secondary Accession Numbers

HMDB0003614
HMDB00099
HMDB03614

Metabolite Identification

Common Name

L-Cystathionine

Description

Cystathionine 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

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

 
  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

$$$$

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine	ChEBI
L-(+)-Cystathionine	ChEBI
S-(beta-Amino-beta-carboxyethyl)homocysteine	ChEBI
S-(b-Amino-b-carboxyethyl)homocysteine	Generator
S-(Β-amino-β-carboxyethyl)homocysteine	Generator
Cystathionine	HMDB
S-[(2R)-2-Amino-2-carboxyethyl]-L-homocysteine	HMDB
[R-(R,s)]-2-amino-4-[(2-amino-2-carboxyethyl)thio]-butanoate	HMDB
[R-(R,s)]-2-amino-4-[(2-amino-2-carboxyethyl)thio]-butanoic acid	HMDB

Chemical Formula

C₇H₁₄N₂O₄S

Average Molecular Weight

222.262

Monoisotopic Molecular Weight

222.067427636

IUPAC Name

(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid

Traditional Name

L-cystathionine

CAS Registry Number

56-88-2

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 Key

ILRYLPWNYFXEMH-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-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 Framework

Aliphatic acyclic compounds

External Descriptors

cystathionine (CHEBI:17482 )

Ontology

Physiological effect

Adverse health effect

Genetic disorder

Inborn errors of metabolism

3-phosphoglycerate dehydrogenase deficiency
Dimethylglycine dehydrogenase deficiency
Glycine n-methyltransferase deficiency

Homocystinuria (PMID: 8745393 , PMID: 27207470 , PMID: 27294788 , +5

Source	Link
Pubmed	PMID: 8745393
Pubmed	PMID: 27207470
Pubmed	PMID: 27294788
Pubmed	PMID: 21559159
Pubmed	PMID: 21910240
Pubmed	PMID: 23108202
Pubmed	PMID: 8745393
Pubmed	PMID: 14264314

)

Methionine adenosyltransferase deficiency (PMID: 8745393 , PMID: 27207470 , PMID: 27294788 , +6

Source	Link
Pubmed	PMID: 8745393
Pubmed	PMID: 27207470
Pubmed	PMID: 27294788
Pubmed	PMID: 21559159
Pubmed	PMID: 21910240
Pubmed	PMID: 23108202
Pubmed	PMID: 7229751
Pubmed	PMID: 20549362
Pubmed	PMID: 25754623

)

Sarcosinemia (PMID: 24341803 , PMID: 17436247 , PMID: 8739971 , +49

Source	Link
Pubmed	PMID: 24341803
Pubmed	PMID: 17436247
Pubmed	PMID: 8739971
Pubmed	PMID: 432003
Pubmed	PMID: 2420598
Pubmed	PMID: 2420598
Pubmed	PMID: 21359215
Pubmed	PMID: 22800120
Pubmed	PMID: 32966057
Pubmed	PMID: 23430553
Pubmed	PMID: 16890503
Pubmed	PMID: 28278231
Pubmed	PMID: 14454131
Pubmed	PMID: 27294788
Pubmed	PMID: 22007635
Pubmed	PMID: 23430553
Pubmed	PMID: 21113737
Pubmed	PMID: 17068770
Pubmed	PMID: 15911239
Pubmed	PMID: 6198473
Pubmed	PMID: 22546835
Pubmed	PMID: 7595563
Pubmed	PMID: 20803002
Pubmed	PMID: 19033659
Pubmed	PMID: 24023812
Pubmed	PMID: 3168222
Pubmed	PMID: 19033659
Pubmed	PMID: 6321058
Pubmed	PMID: 31775291
Pubmed	PMID: 27012787
Pubmed	PMID: 2026685
Pubmed	PMID: 4434100
Pubmed	PMID: 28853722
Pubmed	PMID: 17474139
Pubmed	PMID: 19468821
Pubmed	PMID: 31506554
Pubmed	PMID: 4434100
Pubmed	PMID: 12297216
Pubmed	PMID: 22024767
Pubmed	PMID: 20549362
Pubmed	PMID: 12834252
Pubmed	PMID: 18502700
Pubmed	PMID: 16390611
Pubmed	PMID: 26960553
Pubmed	PMID: 25670064
Pubmed	PMID: 15992788
Pubmed	PMID: 19309105
Pubmed	PMID: 30830347
Pubmed	PMID: 6207480
Pubmed	PMID: 9323574
Pubmed	PMID: 10102904
Pubmed	PMID: 7694037

)

Cystathioninuria - Concentration is elevated compared to control group (PMID: 8373176 , PMID: 27012787 , PMID: 30830347 , +6

Source	Link
Pubmed	PMID: 8373176
Pubmed	PMID: 27012787
Pubmed	PMID: 30830347
Pubmed	PMID: 19468821
Pubmed	PMID: 9367221
Pubmed	PMID: 1429979
Pubmed	PMID: 9554495
Pubmed	PMID: 26644055
Pubmed	PMID: 20584029

)

Circulatory system disorder

Blood and lymphatic system disorder

Hyperglycinemia

Hypermethioninemia (PMID: 15024124 , PMID: 8745393 , PMID: 27207470 , +6

Source	Link
Pubmed	PMID: 15024124
Pubmed	PMID: 8745393
Pubmed	PMID: 27207470
Pubmed	PMID: 27294788
Pubmed	PMID: 21559159
Pubmed	PMID: 21910240
Pubmed	PMID: 23108202
Pubmed	PMID: 23770102
Pubmed	PMID: 17349089

)

Nervous system disorder

Central nervous system disorder

Alzheimer's disease (PMID: 23857558 , PMID: 22308371 , PMID: 23857558 , +173

Source	Link
Pubmed	PMID: 23857558
Pubmed	PMID: 22308371
Pubmed	PMID: 23857558
Pubmed	PMID: 11310987
Pubmed	PMID: 16244393
Pubmed	PMID: 12111441
Pubmed	PMID: 12111441
Pubmed	PMID: 21164041
Pubmed	PMID: 19259987
Pubmed	PMID: 12097436
Pubmed	PMID: 20300169
Pubmed	PMID: 22194922
Pubmed	PMID: 26755145
Pubmed	PMID: 17031479
Pubmed	PMID: 27355821
Pubmed	PMID: 12297216
Pubmed	PMID: 32966057
Pubmed	PMID: 25037050
Pubmed	PMID: 19468821
Pubmed	PMID: 27012787
Pubmed	PMID: 3168222
Pubmed	PMID: 19033659
Pubmed	PMID: 15723447
Pubmed	PMID: 8595727
Pubmed	PMID: 8595727
Pubmed	PMID: 21113737
Pubmed	PMID: 17068770
Pubmed	PMID: 15911239
Pubmed	PMID: 6198473
Pubmed	PMID: 22546835
Pubmed	PMID: 7595563
Pubmed	PMID: 20803002
Pubmed	PMID: 6321058
Pubmed	PMID: 31775291
Pubmed	PMID: 22800120
Pubmed	PMID: 2026685
Pubmed	PMID: 4434100
Pubmed	PMID: 28853722
Pubmed	PMID: 23430553
Pubmed	PMID: 17474139
Pubmed	PMID: 24023812
Pubmed	PMID: 31506554
Pubmed	PMID: 24341803
Pubmed	PMID: 12834252
Pubmed	PMID: 21389975
Pubmed	PMID: 15061359
Pubmed	PMID: 18502700
Pubmed	PMID: 22727327
Pubmed	PMID: 20300169
Pubmed	PMID: 28157703
Pubmed	PMID: 20549362
Pubmed	PMID: 30830347
Pubmed	PMID: 21388201
Pubmed	PMID: 19754154
Pubmed	PMID: 18953024
Pubmed	PMID: 1268322
Pubmed	PMID: 24246267
Pubmed	PMID: 21190195
Pubmed	PMID: 16244393
Pubmed	PMID: 25536744
Pubmed	PMID: 15531511
Pubmed	PMID: 22944140
Pubmed	PMID: 26161337
Pubmed	PMID: 8187312
Pubmed	PMID: 27543620
Pubmed	PMID: 8478958
Pubmed	PMID: 7710082
Pubmed	PMID: 15361288
Pubmed	PMID: 15361288
Pubmed	PMID: 11419735
Pubmed	PMID: 3757213
Pubmed	PMID: 15465626
Pubmed	PMID: 16244395
Pubmed	PMID: 22932811
Pubmed	PMID: 19309105
Pubmed	PMID: 15992788
Pubmed	PMID: 9367221
Pubmed	PMID: 16244392
Pubmed	PMID: 9693263
Pubmed	PMID: 9720975
Pubmed	PMID: 21736852
Pubmed	PMID: 10102904
Pubmed	PMID: 8412012
Pubmed	PMID: 8448848
Pubmed	PMID: 21841779
Pubmed	PMID: 8345822
Pubmed	PMID: 11067816
Pubmed	PMID: 8356878
Pubmed	PMID: 16227558
Pubmed	PMID: 10840171
Pubmed	PMID: 21359215
Pubmed	PMID: 16635166
Pubmed	PMID: 22892715
Pubmed	PMID: 4122112
Pubmed	PMID: 28278231
Pubmed	PMID: 27294788
Pubmed	PMID: 7623444
Pubmed	PMID: 5472370
Pubmed	PMID: 5727921
Pubmed	PMID: 16087168
Pubmed	PMID: 22024767
Pubmed	PMID: 12391605
Pubmed	PMID: 12391605
Pubmed	PMID: 2311630
Pubmed	PMID: 624188
Pubmed	PMID: 7108550
Pubmed	PMID: 23890588
Pubmed	PMID: 31026179
Pubmed	PMID: 10588400
Pubmed	PMID: 10662965
Pubmed	PMID: 14710103
Pubmed	PMID: 14992292
Pubmed	PMID: 15145598
Pubmed	PMID: 21292280
Pubmed	PMID: 9720975
Pubmed	PMID: 18953024
Pubmed	PMID: 23940645
Pubmed	PMID: 28028301
Pubmed	PMID: 9187477
Pubmed	PMID: 9187477
Pubmed	PMID: 14680976
Pubmed	PMID: 14744923
Pubmed	PMID: 15921697
Pubmed	PMID: 28270806
Pubmed	PMID: 27609529
Pubmed	PMID: 27624970
Pubmed	PMID: 29808030
Pubmed	PMID: 25733631
Pubmed	PMID: 27912044
Pubmed	PMID: 1641639
Pubmed	PMID: 19289823
Pubmed	PMID: 16895893
Pubmed	PMID: 14750096
Pubmed	PMID: 4031843
Pubmed	PMID: 10494443
Pubmed	PMID: 9849813
Pubmed	PMID: 2026685
Pubmed	PMID: 11959400
Pubmed	PMID: 20087382
Pubmed	PMID: 21474939
Pubmed	PMID: 11959400
Pubmed	PMID: 7164933
Pubmed	PMID: 7711000
Pubmed	PMID: 20932951
Pubmed	PMID: 20858978
Pubmed	PMID: 1716470
Pubmed	PMID: 17384003
Pubmed	PMID: 16227558
Pubmed	PMID: 15711082
Pubmed	PMID: 894411
Pubmed	PMID: 22007635
Pubmed	PMID: 25004141
Pubmed	PMID: 19678709
Pubmed	PMID: 19390223
Pubmed	PMID: 24027187
Pubmed	PMID: 6182788
Pubmed	PMID: 11383938
Pubmed	PMID: 2580417
Pubmed	PMID: 17031479
Pubmed	PMID: 23269817
Pubmed	PMID: 15899597
Pubmed	PMID: 11052553
Pubmed	PMID: 1931558
Pubmed	PMID: 24341803
Pubmed	PMID: 16267323
Pubmed	PMID: 18004736
Pubmed	PMID: 23896378
Pubmed	PMID: 12663078
Pubmed	PMID: 21190195
Pubmed	PMID: 22024767
Pubmed	PMID: 6161319
Pubmed	PMID: 2581184
Pubmed	PMID: 9413017
Pubmed	PMID: 11314776
Pubmed	PMID: 8945737
Pubmed	PMID: 11314776

)

Disposition

Biological location

Cellular substructure

Cytoplasm

Non-excretory biofluid

Blood

Excreta

Feces
Urine

Green lentil

Other pulses

Peas

Lentils

Lentils

Onion-family vegetables

Herb and spice mixtures

Curry powder

Cereals and cereal products

Cereals

Cereal products

Doughs

Sourdough

Leavened breads

Flat breads

Other breads

Potato bread

Sweet breads

Raisin bread

Teas

Herbal tea

Herbal teas

Taco shell
Tostada shell

Nuts

Cocoa and cocoa products

Cocoa

Cocoa bean

Horse

Lagomorphs

Ovis

Sheep (Mutton, Lamb)

Caprae

Domestic goat

Coffee and coffee products

Coffee

Milk and milk products

Unfermented milks

Milk (Cow)

Soy

Soy products

Soy bean

Baking goods

Wrappers

Wonton wrapper

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	312 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	22 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	144.405	30932474
[M-H]-	MetCCS_train_neg	139.514	30932474
[M+H]+	MetCCS_train_pos	147.039	30932474
[M-H]-	Not Available	142.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000006
[M+H]+	Not Available	147.3	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000006

Predicted Molecular Properties

Property	Value	Source
Water Solubility	17.3 g/L	ALOGPS
logP	-4	ALOGPS
logP	-5.8	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.57 m³·mol⁻¹	ChemAxon
Polarizability	22.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.038	31661259
DarkChem	[M-H]-	145.269	31661259
AllCCS	[M+H]+	146.702	32859911
AllCCS	[M-H]-	146.182	32859911
DeepCCS	[M+H]+	145.099	30932474
DeepCCS	[M-H]-	142.718	30932474
DeepCCS	[M-2H]-	176.87	30932474
DeepCCS	[M+Na]+	151.561	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Cystathionine	N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O	3020.9	Standard polar	33892256
L-Cystathionine	N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O	1841.8	Standard non polar	33892256
L-Cystathionine	N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O	2351.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Cystathionine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@H](N)C(=O)O	2103.1	Semi standard non polar	33892256
L-Cystathionine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O	2113.2	Semi standard non polar	33892256
L-Cystathionine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O	2201.3	Semi standard non polar	33892256
L-Cystathionine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O	2179.4	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O[Si](C)(C)C	2095.7	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2146.2	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2158.6	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2159.6	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2148.6	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O	2220.7	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C	2310.5	Semi standard non polar	33892256
L-Cystathionine,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C	2295.6	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2149.0	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2202.3	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3200.2	Standard polar	33892256
L-Cystathionine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2341.4	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2269.6	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3108.2	Standard polar	33892256
L-Cystathionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2143.8	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2221.0	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3274.9	Standard polar	33892256
L-Cystathionine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2223.4	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2216.4	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3025.3	Standard polar	33892256
L-Cystathionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2282.6	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2261.6	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3522.5	Standard polar	33892256
L-Cystathionine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2275.5	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2272.4	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3277.7	Standard polar	33892256
L-Cystathionine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2225.3	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2217.2	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3026.2	Standard polar	33892256
L-Cystathionine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2297.8	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2229.3	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCSC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3450.1	Standard polar	33892256
L-Cystathionine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2279.3	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2305.1	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3343.1	Standard polar	33892256
L-Cystathionine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2351.2	Semi standard non polar	33892256
L-Cystathionine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2254.1	Standard non polar	33892256
L-Cystathionine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3152.1	Standard polar	33892256
L-Cystathionine,4TMS,isomer #1	C[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)C	2208.2	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #1	C[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)C	2275.9	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #1	C[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)C	2605.5	Standard polar	33892256
L-Cystathionine,4TMS,isomer #2	C[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)C	2286.1	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #2	C[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)C	2321.9	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #2	C[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)C	3061.1	Standard polar	33892256
L-Cystathionine,4TMS,isomer #3	C[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)C	2279.6	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #3	C[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)C	2357.2	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #3	C[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)C	3116.3	Standard polar	33892256
L-Cystathionine,4TMS,isomer #4	C[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)C	2314.4	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #4	C[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)C	2348.5	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #4	C[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)C	2756.5	Standard polar	33892256
L-Cystathionine,4TMS,isomer #5	C[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	2318.7	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #5	C[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	2335.4	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #5	C[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	2774.7	Standard polar	33892256
L-Cystathionine,4TMS,isomer #6	C[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	2337.8	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #6	C[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	2324.2	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #6	C[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	2806.8	Standard polar	33892256
L-Cystathionine,4TMS,isomer #7	C[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)C	2298.8	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #7	C[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)C	2361.2	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #7	C[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)C	2724.1	Standard polar	33892256
L-Cystathionine,4TMS,isomer #8	C[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)C	2454.1	Semi standard non polar	33892256
L-Cystathionine,4TMS,isomer #8	C[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)C	2420.2	Standard non polar	33892256
L-Cystathionine,4TMS,isomer #8	C[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)C	2874.3	Standard polar	33892256
L-Cystathionine,5TMS,isomer #1	C[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)C	2336.4	Semi standard non polar	33892256
L-Cystathionine,5TMS,isomer #1	C[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)C	2372.9	Standard non polar	33892256
L-Cystathionine,5TMS,isomer #1	C[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)C	2478.0	Standard polar	33892256
L-Cystathionine,5TMS,isomer #2	C[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)C	2300.3	Semi standard non polar	33892256
L-Cystathionine,5TMS,isomer #2	C[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)C	2385.9	Standard non polar	33892256
L-Cystathionine,5TMS,isomer #2	C[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)C	2445.1	Standard polar	33892256
L-Cystathionine,5TMS,isomer #3	C[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)C	2464.7	Semi standard non polar	33892256
L-Cystathionine,5TMS,isomer #3	C[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)C	2470.3	Standard non polar	33892256
L-Cystathionine,5TMS,isomer #3	C[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)C	2577.9	Standard polar	33892256
L-Cystathionine,5TMS,isomer #4	C[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)C	2481.1	Semi standard non polar	33892256
L-Cystathionine,5TMS,isomer #4	C[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)C	2469.4	Standard non polar	33892256
L-Cystathionine,5TMS,isomer #4	C[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)C	2578.0	Standard polar	33892256
L-Cystathionine,6TMS,isomer #1	C[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)C	2518.6	Semi standard non polar	33892256
L-Cystathionine,6TMS,isomer #1	C[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)C	2486.2	Standard non polar	33892256
L-Cystathionine,6TMS,isomer #1	C[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)C	2389.9	Standard polar	33892256
L-Cystathionine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCC[C@H](N)C(=O)O	2357.6	Semi standard non polar	33892256
L-Cystathionine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O	2364.3	Semi standard non polar	33892256
L-Cystathionine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O	2454.6	Semi standard non polar	33892256
L-Cystathionine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O	2423.7	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2560.8	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2628.4	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #3	CC(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	2635.2	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2651.2	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #5	CC(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	2626.1	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #6	CC(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	2685.6	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCSC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2759.7	Semi standard non polar	33892256
L-Cystathionine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2746.6	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #1	CC(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)C	2849.3	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #1	CC(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)C	2795.7	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #1	CC(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)C	3247.8	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #10	CC(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	3049.7	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #10	CC(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	2833.8	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #10	CC(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	3174.0	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #2	CC(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)C	2848.5	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #2	CC(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)C	2804.4	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #2	CC(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)C	3307.5	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #3	CC(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	2912.7	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #3	CC(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	2770.3	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #3	CC(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	3116.2	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #4	CC(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)C	2993.3	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #4	CC(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)C	2856.6	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #4	CC(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)C	3450.1	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #5	CC(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)C	2974.5	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #5	CC(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)C	2835.7	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #5	CC(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)C	3279.5	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #6	CC(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)C	2915.5	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #6	CC(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)C	2771.8	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #6	CC(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)C	3116.7	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #7	CC(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)C	2998.0	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #7	CC(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)C	2822.5	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #7	CC(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)C	3391.0	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #8	CC(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)C	2983.3	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #8	CC(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)C	2866.4	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #8	CC(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)C	3332.9	Standard polar	33892256
L-Cystathionine,3TBDMS,isomer #9	CC(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	3025.4	Semi standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #9	CC(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	2815.2	Standard non polar	33892256
L-Cystathionine,3TBDMS,isomer #9	CC(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	3197.7	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #1	CC(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)C	3100.0	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #1	CC(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)C	2954.5	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #1	CC(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)C	2983.4	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #2	CC(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)C	3206.8	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #2	CC(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)C	3026.8	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #2	CC(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)C	3206.6	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #3	CC(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)C	3207.0	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #3	CC(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)C	3062.3	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #3	CC(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)C	3241.0	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #4	CC(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)C	3234.2	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #4	CC(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)C	3012.7	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #4	CC(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)C	3049.4	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #5	CC(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	3276.1	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #5	CC(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	3034.7	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #5	CC(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	3058.5	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #6	CC(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	3255.1	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #6	CC(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	3016.5	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #6	CC(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	3078.6	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #7	CC(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)C	3262.7	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #7	CC(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)C	3031.5	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #7	CC(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)C	3029.4	Standard polar	33892256
L-Cystathionine,4TBDMS,isomer #8	CC(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)C	3368.8	Semi standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #8	CC(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)C	3090.4	Standard non polar	33892256
L-Cystathionine,4TBDMS,isomer #8	CC(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)C	3102.1	Standard polar	33892256
L-Cystathionine,5TBDMS,isomer #1	CC(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)C	3457.7	Semi standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #1	CC(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)C	3176.7	Standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #1	CC(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)C	2965.1	Standard polar	33892256
L-Cystathionine,5TBDMS,isomer #2	CC(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)C	3460.8	Semi standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #2	CC(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)C	3195.7	Standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #2	CC(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)C	2951.6	Standard polar	33892256
L-Cystathionine,5TBDMS,isomer #3	CC(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)C	3581.0	Semi standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #3	CC(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)C	3258.5	Standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #3	CC(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)C	2991.6	Standard polar	33892256
L-Cystathionine,5TBDMS,isomer #4	CC(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)C	3583.3	Semi standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #4	CC(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)C	3258.1	Standard non polar	33892256
L-Cystathionine,5TBDMS,isomer #4	CC(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)C	2992.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)	splash10-00fr-8950000000-640b4294e37e5a01048d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-MS (2 TMS)	splash10-0f7c-7910000000-91f9f2b2dd44a3cdb276	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-MS (3 TMS)	splash10-00or-1940000000-c0d688e4ea87ff3e03fa	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-MS (4 TMS)	splash10-00or-0980000000-7d816de782a902900d0e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-EI-TOF (Non-derivatized)	splash10-00fr-8950000000-640b4294e37e5a01048d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized)	splash10-0f7c-7910000000-91f9f2b2dd44a3cdb276	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized)	splash10-00or-1940000000-c0d688e4ea87ff3e03fa	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized)	splash10-00or-0980000000-7d816de782a902900d0e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9410000000-9487e9168e86a2297931	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (2 TMS) - 70eV, Positive	splash10-00dm-9665000000-608a6335880ad1c2519d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Cystathionine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0089-1980000000-99cb7d1da067e5436b09	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-000i-9200000000-fb776970b6ef36e72725	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-000i-9200000000-fb776970b6ef36e72725	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-00fr-0690000000-0b572de3fcbc7e2f13cc	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-000t-0900000000-5788192b32aadd177e33	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-000b-4900000000-b86ac7de446a762365bd	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-000j-9800000000-75ff1bc6e325692a9da9	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-00kr-9100000000-6517562dc0f31a85afc8	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-001i-0900000000-d1628d0a880f1b6e6d90	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-000i-9000000000-9a2e1e54b77216e2df72	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-00di-0090000000-36678c2f0bf1b01cc9d4	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive-QTOF	splash10-05fr-0190000000-e575f57f0d76ef6afa49	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-00e9-0940000000-962ae510f06296b98878	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QTOF , negative-QTOF	splash10-00e9-0940000000-27da1912eac54f485bfa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOF	splash10-00fr-0690000000-82fe2198c98660008c04	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOF	splash10-000t-0900000000-58cceb69cceeff79606c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOF	splash10-000b-4900000000-5877787c54120dc165c9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOF	splash10-000j-9800000000-fd29b0fcf62b73831829	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Cystathionine LC-ESI-QQ , positive-QTOF	splash10-00kr-9100000000-6517562dc0f31a85afc8	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Cystathionine 10V, Positive-QTOF	splash10-05di-1930000000-887e3ad7da04e4f1aac9	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Cystathionine 20V, Positive-QTOF	splash10-01uc-6900000000-563444ac8ab717997268	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Cystathionine 40V, Positive-QTOF	splash10-0uki-9700000000-35397d8e2ab2c6582c52	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Cystathionine 10V, Negative-QTOF	splash10-00di-0970000000-d0f0a96ca41d1f751c26	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Cystathionine 20V, Negative-QTOF	splash10-0089-3910000000-22200c974305822456d8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Cystathionine 40V, Negative-QTOF	splash10-008l-9300000000-0dfaab5efe3438889c3c	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Urine

Tissue Locations

Brain
Kidney
Liver
Prostate

Pathways

Name	SMPDB/PathBank	KEGG
Glycine, serine and threonine metabolism	Not Available
Methionine Metabolism
Homocysteine Degradation		Not Available
Gamma-cystathionase deficiency (CTH)		Not Available
Homocystinuria, cystathionine beta-synthase deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.329 (0.150-0.661) uM	Adult (>18 years old)	Both	Normal	17384003	details
Blood	Detected and Quantified	0.0440-0.342 uM	Adult (>18 years old)	Not Specified	Normal	15024124	details
Blood	Detected and Quantified	0.17 (0.1 – 0.27) uM	Children (1-13 years old)	Both	Normal	15585776	details
Blood	Detected and Quantified	1.0 (0.3-5.5) uM	Newborn (0-30 days old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.126 (0.065 - 0.301) uM	Adult (>18 years old)	Both	Normal	8507876	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.024 +/- 0.006 uM	Children (1-13 years old)	Both	Normal	17409006	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Normal	27609529	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected and Quantified	1.84 (0.39-3.28) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Not Available	details
Urine	Detected and Quantified	<2.036 umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	Mayo Clinic	details
Urine	Detected and Quantified	<4.98 umol/mmol creatinine	Adolescent (13-18 years old)	Not Specified	Normal	Mayo Clinic	details
Urine	Detected and Quantified	0.94-2.3 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	27012787	details
Urine	Detected and Quantified	14.7 (3.9-20.7) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	<3.39 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	Mayo Clinic	details
Urine	Detected and Quantified	<34.16 umol/mmol creatinine	Infant (0-1 year old)	Not Specified	Normal	Mayo Clinic	details
Urine	Detected and Quantified	0.80-1.6 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	27012787	details
Urine	Detected and Quantified	<6.33 umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	Mayo Clinic	details
Urine	Detected and Quantified	0-17 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	30830347	details
Urine	Detected and Quantified	32.79 +/- 27.13 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	19468821	details
Urine	Detected and Quantified	36.18 +/- 35.05 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	19468821	details
Urine	Detected and Quantified	41.83 +/- 32.79 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	19468821	details
Urine	Detected and Quantified	1.54 ± 1.09 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	9367221	details
Urine	Detected and Quantified	<2.94 umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	Mayo Clinic	details
Urine	Detected and Quantified	0.35 +/- 0.65 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	2026685	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.552 uM	Children (1-13 years old)	Male	Hypermethioninemia	15024124	details
Blood	Detected and Quantified	10 uM	Children (1-13 years old)	Female	Cystathioninuria	20584029	details
Blood	Detected and Quantified	1.56 (0.14 - 4.1) uM	Adult (>18 years old)	Both	Folate Deficiency	8507876	details
Blood	Detected and Quantified	0.82 (0.21 - 2.9) uM	Adult (>18 years old)	Both	Cobalamin Deficiency	8507876	details
Blood	Detected and Quantified	0.14 (0.04-0.2) uM	Children (1-13 years old)	Both	Autism	15585776	details
Blood	Detected and Quantified	1.03 +/- 0.22 uM	Elderly (>65 years old)	Both	Alzheimer's disease	17031479	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Crohns disease	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Ulcerative colitis	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Unclassified IBD	27609529	details
Urine	Detected and Quantified	6.139 umol/mmol creatinine	Children (1-13 years old)	Female	Cystathioninuria	20584029	details
Urine	Detected and Quantified	6.897 umol/mmol creatinine	Children (1-13 years old)	Female	Cystathioninuria	20584029	details
Urine	Detected and Quantified	182.14 umol/mmol creatinine	Children (1-13 years old)	Female	Cystathioninuria	20584029	details
Urine	Detected and Quantified	84.795 umol/mmol creatinine	Children (1-13 years old)	Female	Cystathioninuria	20584029	details
Urine	Detected and Quantified	216.623 umol/mmol creatinine	Children (1-13 years old)	Female	Cystathioninuria	20584029	details
Urine	Detected and Quantified	381.0 +/- 29.0 umol/mmol creatinine	Adult (>18 years old)	Both	Cystathioninuria	1429979	details
Urine	Detected and Quantified	5.3 (1.0-9.6) umol/mmol creatinine	Adult (>18 years old)	Both	Cystathioninuria	MetaGene: Metabol...	details
Urine	Detected and Quantified	1001.0 (158.0-1843.8) umol/mmol creatinine	Children (1-13 years old)	Both	Gamma-Cystathionase deficiency	MetaGene: Metabol...	details
Urine	Detected and Quantified	12.677 +/- 3.531 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details
Urine	Detected and Quantified	1.68 +/- 0.5 umol/mmol creatinine	Adult (>18 years old)	Both	Alzheimer's disease	17031479	details

Associated Disorders and Diseases

Disease References

Folate deficiency
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
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
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
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
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
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
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
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 ] 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 ] G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

104300 (Alzheimer's disease)
209850 (Autism)
613752 (Hypermethioninemia)
266600 (Crohn's disease)
219500 (Cystathioninuria)
610247 (Eosinophilic esophagitis)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

439258

PDB ID

Not Available

ChEBI ID

17482

Food Biomarker Ontology

Not Available

VMH ID

CYST_L

MarkerDB ID

MDB00000052

Good Scents ID

Not Available

References

Synthesis Reference

Yamagata, 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

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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 ]
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 acid	details

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 + Water	details

Showing metabocard for L-Cystathionine (HMDB0000099)

MOL for HMDB0000099 (L-Cystathionine)

3D MOL for HMDB0000099 (L-Cystathionine)

3D SDF for HMDB0000099 (L-Cystathionine)

3D-SDF for HMDB0000099 (L-Cystathionine)

PDB for HMDB0000099 (L-Cystathionine)

3D PDB for HMDB0000099 (L-Cystathionine)

SMILES for HMDB0000099 (L-Cystathionine)

INCHI for HMDB0000099 (L-Cystathionine)

Structure for HMDB0000099 (L-Cystathionine)

3D Structure for HMDB0000099 (L-Cystathionine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions