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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:41:37 UTC

HMDB ID

HMDB0000455

Secondary Accession Numbers

HMDB00455

Metabolite Identification

Common Name

Allocystathionine

Description

Allocystathionine belongs to the class of organic compounds known as cysteines and cysteine derivatives. Cysteine and cysteine derivatives are compounds containing cysteine or a derivative thereof resulting from the reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Allocystathionine is a stereo-isomer of cystathionine. Both cystathionine and allocystathionine are modified amino acids generated by enzymic means from homocysteine and serine. Allocystathionine is a product of enzyme cystathionine synthetase (EC 2.5.1.48) which converts homocysteine into allocystathionine in the sulfur metabolism pathway. It is also the substrate of enzyme cystathionine beta-lyase (EC 4.4.1.8) in the same pathway (KEGG). Cystathionine and allocystathionine can be used by the enzymes cystathionine gamma-lyase (CTH), cysteine dioxygenase (CDO), and sulfinoalanine decarboxylase to produce hypotaurine and then taurine.

Structure

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

Allocystathionine.mol
  Mrv1652305271900022D          

 14 13  0  0  0  0            999 V2000
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000455

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1

> <INCHI_KEY>
ILRYLPWNYFXEMH-ROLXFIACSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.262

> <EXACT_MASS>
222.067427636

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.238630557468987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.01

> <JCHEM_LOGP>
-5.818502121951177

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.514696511113594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.793798721038319

> <JCHEM_PKA_STRONGEST_BASIC>
9.659588767699923

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
51.568900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Allocystathionine.mol                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.001   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.334   0.000   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      -4.001   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.335  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   2.310   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335  -0.770   0.000  0.00  0.00           N+0
CONECT    1    3    7    8                                                  
CONECT    2    3                                                            
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9   10    6                                                       
CONECT   10    9   11   14                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0000455
HETATM    1  N1  UNL     1      -3.966  -0.725   1.275  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.145  -0.644   0.085  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.668  -0.846   0.393  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.788  -0.718  -1.193  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.998  -0.939  -0.973  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.505   0.217  -0.175  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.992   0.166   0.088  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.381  -1.007   0.817  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.357   1.377   0.892  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.915   1.247   2.019  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.088   2.632   0.408  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.276   0.694  -0.570  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.014   1.578  -0.099  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.555   0.924  -1.716  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.100   0.226   1.685  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.867  -1.218   1.106  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.516  -1.396  -0.641  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.558  -1.869   0.819  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.352  -0.085   1.109  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.443  -0.959  -1.990  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.232  -1.877  -0.427  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.980   0.274   0.790  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.305   1.189  -0.708  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.574   0.263  -0.854  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.606  -1.627   1.080  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.181  -1.490   0.376  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.129   2.914   0.157  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.879   1.697  -1.803  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6   20   21
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
a-Amino-g-(2-amino-2-carboxyethylmercapto)-butyric acid	HMDB
alpha-Amino-gamma-(2-amino-2-carboxyethylmercapto)-butyric acid	HMDB
DL-Allocystathionine	HMDB
DL-S-(2-Amino-2-carboxyethyl)-homocysteine	HMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoate	HMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoate	HMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoic acid	HMDB

Chemical Formula

C₇H₁₄N₂O₄S

Average Molecular Weight

222.262

Monoisotopic Molecular Weight

222.067427636

IUPAC Name

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

Traditional Name

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

CAS Registry Number

535-34-2

SMILES

N[C@@H](CCSCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1

InChI Key

ILRYLPWNYFXEMH-ROLXFIACSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000455)

Source

Endogenous

Endogenous (HMDB: HMDB0000455)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	281 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	MetCCS_train_pos	146.66	30932474
[M+H]+	Not Available	146.784	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000490

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	22.24 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]+	148.54	31661259
DarkChem	[M-H]-	143.961	31661259
AllCCS	[M+H]+	146.702	32859911
AllCCS	[M-H]-	146.182	32859911
DeepCCS	[M+H]+	144.918	30932474
DeepCCS	[M-H]-	141.629	30932474
DeepCCS	[M-2H]-	178.726	30932474
DeepCCS	[M+Na]+	154.264	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	143.4	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allocystathionine	N[C@@H](CCSCC(N)C(O)=O)C(O)=O	2994.3	Standard polar	33892256
Allocystathionine	N[C@@H](CCSCC(N)C(O)=O)C(O)=O	1828.4	Standard non polar	33892256
Allocystathionine	N[C@@H](CCSCC(N)C(O)=O)C(O)=O	2380.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Allocystathionine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O	2116.1	Semi standard non polar	33892256
Allocystathionine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(N)C(=O)O	2097.3	Semi standard non polar	33892256
Allocystathionine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O	2184.1	Semi standard non polar	33892256
Allocystathionine,1TMS,isomer #4	C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O	2181.8	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O[Si](C)(C)C	2119.8	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #2	C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2164.6	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O	2170.0	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C	2133.2	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #5	C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2145.1	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #6	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O	2219.3	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CCSCC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2315.5	Semi standard non polar	33892256
Allocystathionine,2TMS,isomer #8	C[Si](C)(C)N(C(CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C	2331.8	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #1	C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2160.4	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #1	C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2222.2	Standard non polar	33892256
Allocystathionine,3TMS,isomer #1	C[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3208.0	Standard polar	33892256
Allocystathionine,3TMS,isomer #10	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2355.7	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #10	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2257.9	Standard non polar	33892256
Allocystathionine,3TMS,isomer #10	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3123.3	Standard polar	33892256
Allocystathionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2143.1	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2192.3	Standard non polar	33892256
Allocystathionine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3161.2	Standard polar	33892256
Allocystathionine,3TMS,isomer #3	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2232.3	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #3	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2199.4	Standard non polar	33892256
Allocystathionine,3TMS,isomer #3	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2985.3	Standard polar	33892256
Allocystathionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2315.8	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2252.7	Standard non polar	33892256
Allocystathionine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3469.3	Standard polar	33892256
Allocystathionine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2286.9	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2258.6	Standard non polar	33892256
Allocystathionine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3241.9	Standard polar	33892256
Allocystathionine,3TMS,isomer #6	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2215.4	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #6	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2213.1	Standard non polar	33892256
Allocystathionine,3TMS,isomer #6	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2993.3	Standard polar	33892256
Allocystathionine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2298.5	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2229.3	Standard non polar	33892256
Allocystathionine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3415.1	Standard polar	33892256
Allocystathionine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2297.5	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2300.4	Standard non polar	33892256
Allocystathionine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3312.5	Standard polar	33892256
Allocystathionine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2371.5	Semi standard non polar	33892256
Allocystathionine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2270.9	Standard non polar	33892256
Allocystathionine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3097.4	Standard polar	33892256
Allocystathionine,4TMS,isomer #1	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2211.0	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #1	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2269.4	Standard non polar	33892256
Allocystathionine,4TMS,isomer #1	C[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2576.8	Standard polar	33892256
Allocystathionine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2298.9	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2356.8	Standard non polar	33892256
Allocystathionine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3068.5	Standard polar	33892256
Allocystathionine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2280.5	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2318.0	Standard non polar	33892256
Allocystathionine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3028.1	Standard polar	33892256
Allocystathionine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2336.5	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2327.2	Standard non polar	33892256
Allocystathionine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2766.1	Standard polar	33892256
Allocystathionine,4TMS,isomer #5	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2321.4	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #5	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2346.6	Standard non polar	33892256
Allocystathionine,4TMS,isomer #5	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2735.1	Standard polar	33892256
Allocystathionine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2316.3	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2360.2	Standard non polar	33892256
Allocystathionine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2727.0	Standard polar	33892256
Allocystathionine,4TMS,isomer #7	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2327.5	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #7	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2325.8	Standard non polar	33892256
Allocystathionine,4TMS,isomer #7	C[Si](C)(C)NC(CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2788.3	Standard polar	33892256
Allocystathionine,4TMS,isomer #8	C[Si](C)(C)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2477.1	Semi standard non polar	33892256
Allocystathionine,4TMS,isomer #8	C[Si](C)(C)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2425.0	Standard non polar	33892256
Allocystathionine,4TMS,isomer #8	C[Si](C)(C)N(C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2874.7	Standard polar	33892256
Allocystathionine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2310.1	Semi standard non polar	33892256
Allocystathionine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2383.2	Standard non polar	33892256
Allocystathionine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2442.5	Standard polar	33892256
Allocystathionine,5TMS,isomer #2	C[Si](C)(C)NC(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	2333.0	Semi standard non polar	33892256
Allocystathionine,5TMS,isomer #2	C[Si](C)(C)NC(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	2371.9	Standard non polar	33892256
Allocystathionine,5TMS,isomer #2	C[Si](C)(C)NC(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	2464.2	Standard polar	33892256
Allocystathionine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2479.1	Semi standard non polar	33892256
Allocystathionine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2469.0	Standard non polar	33892256
Allocystathionine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2587.8	Standard polar	33892256
Allocystathionine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2498.6	Semi standard non polar	33892256
Allocystathionine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2468.2	Standard non polar	33892256
Allocystathionine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2594.1	Standard polar	33892256
Allocystathionine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCC[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	2525.0	Semi standard non polar	33892256
Allocystathionine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCC[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	2487.7	Standard non polar	33892256
Allocystathionine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CSCC[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	2391.1	Standard polar	33892256
Allocystathionine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O	2376.5	Semi standard non polar	33892256
Allocystathionine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(N)C(=O)O	2344.9	Semi standard non polar	33892256
Allocystathionine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O	2438.4	Semi standard non polar	33892256
Allocystathionine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O	2419.2	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2573.3	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2648.8	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2658.0	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2633.9	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2610.6	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2686.4	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CCSCC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2752.5	Semi standard non polar	33892256
Allocystathionine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CSCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2764.2	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2836.6	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2803.1	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3270.7	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3021.9	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2818.5	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3188.1	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2837.9	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2788.4	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3217.9	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2922.8	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2765.1	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3095.7	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.0	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.7	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.0	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2981.2	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2825.7	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.7	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2885.9	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2776.9	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CSCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3103.2	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2988.4	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.4	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.1	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.0	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2853.1	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3318.5	Standard polar	33892256
Allocystathionine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3048.2	Semi standard non polar	33892256
Allocystathionine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2828.4	Standard non polar	33892256
Allocystathionine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3176.7	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC[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	3080.3	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC[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	2962.5	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSCC[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	2965.9	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[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	3198.1	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[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	3066.4	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CSCC[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	3220.6	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)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	3204.6	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)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	3029.5	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)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	3181.7	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3275.7	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3036.0	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3053.5	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(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	3243.9	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(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	3015.9	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(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	3033.7	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3230.0	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3025.6	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3030.5	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(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	3240.2	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(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	3020.5	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(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	3068.8	Standard polar	33892256
Allocystathionine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(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	3371.8	Semi standard non polar	33892256
Allocystathionine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(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	3080.3	Standard non polar	33892256
Allocystathionine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(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	3107.2	Standard polar	33892256
Allocystathionine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3436.8	Semi standard non polar	33892256
Allocystathionine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3205.1	Standard non polar	33892256
Allocystathionine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2946.3	Standard polar	33892256
Allocystathionine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(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	3443.0	Semi standard non polar	33892256
Allocystathionine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(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	3187.9	Standard non polar	33892256
Allocystathionine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(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	2952.8	Standard polar	33892256
Allocystathionine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(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	3598.2	Semi standard non polar	33892256
Allocystathionine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(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	3266.2	Standard non polar	33892256
Allocystathionine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(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	2987.7	Standard polar	33892256
Allocystathionine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3578.2	Semi standard non polar	33892256
Allocystathionine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.9	Standard non polar	33892256
Allocystathionine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2993.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9610000000-97cdce91b05acb8cc8bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (2 TMS) - 70eV, Positive	splash10-006w-9820000000-a4fe2f55cc7a64d712d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allocystathionine GC-MS (TBDMS_2_6) - 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 - Allocystathionine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0089-1970000000-390b1ab3f56f1cb7ffbc	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Allocystathionine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-000i-9100000000-0e801a644a1583a9778d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Allocystathionine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-000i-9000000000-994bee45a32e4a973f75	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 10V, Positive-QTOF	splash10-0a6r-0940000000-9fdb16343f3b22e1d5a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 20V, Positive-QTOF	splash10-01uc-6900000000-b14f24442e88e83f7af9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 40V, Positive-QTOF	splash10-0udr-9700000000-922e1a8102eabf0436d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 10V, Negative-QTOF	splash10-00di-0690000000-486a90f6a8c86b76bd97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 20V, Negative-QTOF	splash10-00si-1920000000-726d3f50f04c46f54d30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 40V, Negative-QTOF	splash10-008l-9300000000-6ad28f56d312c1757691	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 10V, Negative-QTOF	splash10-0089-1920000000-4294fc275740c65fbb36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 20V, Negative-QTOF	splash10-001i-6900000000-d8835185df7f1240386b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 40V, Negative-QTOF	splash10-001i-9000000000-27cb7fe765a4fc3d8968	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 10V, Positive-QTOF	splash10-0089-4940000000-7532e86a5529a25a2c9f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 20V, Positive-QTOF	splash10-000i-9200000000-81b9675b58af641c6806	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allocystathionine 40V, Positive-QTOF	splash10-000i-9000000000-d6e5d148f3f2fa935284	2021-09-23	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	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022055

KNApSAcK ID

Not Available

Chemspider ID

8280480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10104953

PDB ID

Not Available

ChEBI ID

165853

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Mary L. Snow, Roy S. Dombro, and Charlotte Ressler. Synthesis of L-cystathionine and D-allocystathionine. J. Org. Chem., 1967, 32 (1), pp 246–248

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Makar TK, Nedergaard M, Preuss A, Hertz L, Cooper AJ: Glutamine transaminase K and omega-amidase activities in primary cultures of astrocytes and neurons and in embryonic chick forebrain: marked induction of brain glutamine transaminase K at time of hatching. J Neurochem. 1994 May;62(5):1983-8. [PubMed:8158144 ]
Grieco AJ: Homocystinuria: pathogenetic mechanisms. Am J Med Sci. 1977 Mar-Apr;273(2):120-32. [PubMed:324277 ]

Enzymes

Enzyme Details

1. 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

Showing metabocard for Allocystathionine (HMDB0000455)

MOL for HMDB0000455 (Allocystathionine)

3D MOL for HMDB0000455 (Allocystathionine)

3D SDF for HMDB0000455 (Allocystathionine)

3D-SDF for HMDB0000455 (Allocystathionine)

PDB for HMDB0000455 (Allocystathionine)

3D PDB for HMDB0000455 (Allocystathionine)

SMILES for HMDB0000455 (Allocystathionine)

INCHI for HMDB0000455 (Allocystathionine)

Structure for HMDB0000455 (Allocystathionine)

3D Structure for HMDB0000455 (Allocystathionine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes