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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:32 UTC

Update Date

2023-02-21 17:16:03 UTC

HMDB ID

HMDB0002015

Secondary Accession Numbers

HMDB02015

Metabolite Identification

Common Name

Cystathionine ketimine

Description

Cystathionine ketimine (CT) is a cyclic amino acid that was found to have a priming effect on superoxide generation in human neutrophils (PMID: 10708546 ). D-Cystathionine ketimine and L-cystathionine ketimine enhance superoxide generation by human neutrophils in two different manners. D-Cystathionine ketimine enhanced seryl phosphorylation of 16.5-kDa protein in human neutrophils, while L-cystathionine ketimine enhanced tyrosyl phosphorylation of 45-kDa protein (PMID: 10049498 ). Cystathionine ketimine was found in the urine of a cystathioninuria patient (PMID: 8373176 ).

Structure

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


  Mrv0541 02231219192D          

 13 13  0  0  1  0            999 V2000
   17.9424   -3.4365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3736   -5.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6862   -5.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646   -6.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7953   -6.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299   -5.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865   -4.8858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1174   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6031   -4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4568   -4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1415   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9182   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2732   -4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002015

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)[C@H]1CCSCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

> <INCHI_KEY>
XJUQJVUYGRTQGI-SCSAIBSYSA-N

> <FORMULA>
C7H9NO4S

> <MOLECULAR_WEIGHT>
203.216

> <EXACT_MASS>
203.025228471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.442346082610634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.3903825910000002

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9664414229319367

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2398428110676822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2790816811427703

> <JCHEM_POLAR_SURFACE_AREA>
86.96

> <JCHEM_REFRACTIVITY>
46.199200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cystathionine ketimine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      33.492  -6.415   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      28.697  -9.518   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.748  -9.518   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.361 -11.603   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.085 -11.603   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      32.722  -9.788   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      31.335  -9.120   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.952  -6.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.992  -7.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.453  -7.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.131 -10.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.314 -10.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.110  -9.120   0.000  0.00  0.00           C+0
CONECT    1    8   10                                                       
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6    7   13                                                       
CONECT    7    6    9   11                                                  
CONECT    8    1    9                                                       
CONECT    9    7    8                                                       
CONECT   10    1   13                                                       
CONECT   11    2    4    7                                                  
CONECT   12    3    5   13                                                  
CONECT   13    6   10   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(5R)-1-Thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid	ChEBI
(R)-2,5,6,7-Tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid	ChEBI
(5R)-1-Thia-4-azacyclohepta-3-ene-3,5-dicarboxylate	Generator
(R)-2,5,6,7-Tetrahydro-1,4-thiazepine-3,5-dicarboxylate	Generator
(5R)-2,5,6,7-tetrahydro-1,4-Thiazepine-3,5-dicarboxylic acid	HMDB
(5R)-2,5,6,7-Tetrahydro-1,4-thiazepine-3,5-dicarboxylate	Generator, HMDB
Cystathionine ketimine	MeSH
CT	HMDB

Chemical Formula

C₇H₉NO₄S

Average Molecular Weight

203.216

Monoisotopic Molecular Weight

203.025228471

IUPAC Name

(5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid

Traditional Name

cystathionine ketimine

CAS Registry Number

87254-95-3

SMILES

OC(=O)[C@H]1CCSCC(=N1)C(O)=O

InChI Identifier

InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

InChI Key

XJUQJVUYGRTQGI-SCSAIBSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Ketimine
Carboxylic acid
Thioether
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Imine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0002015)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0002015)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002015)

Source

Endogenous

Endogenous (HMDB: HMDB0002015)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.81 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	0.39	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.2 m³·mol⁻¹	ChemAxon
Polarizability	18.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	146.684	31661259
DarkChem	[M-H]-	139.903	31661259
DeepCCS	[M+H]+	138.04	30932474
DeepCCS	[M-H]-	135.191	30932474
DeepCCS	[M-2H]-	171.689	30932474
DeepCCS	[M+Na]+	147.227	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	139.3	32859911
AllCCS	[M+Na-2H]-	140.2	32859911
AllCCS	[M+HCOO]-	141.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cystathionine ketimine	OC(=O)[C@H]1CCSCC(=N1)C(O)=O	3283.0	Standard polar	33892256
Cystathionine ketimine	OC(=O)[C@H]1CCSCC(=N1)C(O)=O	1689.4	Standard non polar	33892256
Cystathionine ketimine	OC(=O)[C@H]1CCSCC(=N1)C(O)=O	1964.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cystathionine ketimine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1CCSCC(C(=O)O)=N1	1893.5	Semi standard non polar	33892256
Cystathionine ketimine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=N[C@@H](C(=O)O)CCSC1	1903.4	Semi standard non polar	33892256
Cystathionine ketimine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=N[C@@H](C(=O)O[Si](C)(C)C)CCSC1	1925.0	Semi standard non polar	33892256
Cystathionine ketimine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CCSCC(C(=O)O)=N1	2136.1	Semi standard non polar	33892256
Cystathionine ketimine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=N[C@@H](C(=O)O)CCSC1	2135.5	Semi standard non polar	33892256
Cystathionine ketimine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=N[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)CCSC1	2360.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cystathionine ketimine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tf-9700000000-064a7f74e8121806f6fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cystathionine ketimine GC-MS (2 TMS) - 70eV, Positive	splash10-00gi-9231000000-0d483d0949f5f897af34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cystathionine ketimine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 10V, Positive-QTOF	splash10-0zg0-0950000000-64696a7adcffeb3a5ced	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 20V, Positive-QTOF	splash10-0a4i-0900000000-a8ff5824ee63d1352a51	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 40V, Positive-QTOF	splash10-03di-7900000000-033d092c5e8bbcc9c0e5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 10V, Negative-QTOF	splash10-0udi-0890000000-c0f2a88a27ab8992b871	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 20V, Negative-QTOF	splash10-0udj-9400000000-c6ee075b30d310a4c8c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 40V, Negative-QTOF	splash10-001i-9100000000-c356cce966bf5bc71bbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 10V, Negative-QTOF	splash10-0udi-0190000000-ad3fce9f1c62485e5f99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 20V, Negative-QTOF	splash10-0zfr-4960000000-dca64cdeb75732fe6fee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 40V, Negative-QTOF	splash10-03ec-9700000000-3d7fee60c01c76320079	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 10V, Positive-QTOF	splash10-0udi-0290000000-15e3b2bb631cedd301e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 20V, Positive-QTOF	splash10-0udr-1950000000-67f23b8d22dafbc89095	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cystathionine ketimine 40V, Positive-QTOF	splash10-0229-9200000000-717072248046ae2e0ddb	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.33 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	3254164	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	408.147 umol/mmol creatinine	Not Specified	Not Specified	Cystathioninuria	8373176	details

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

FDB022797

KNApSAcK ID

Not Available

Chemspider ID

119692

KEGG Compound ID

Not Available

BioCyc ID

CPD-16729

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6438

PubChem Compound

135905

PDB ID

Not Available

ChEBI ID

90001

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Okada T, Takechi T, Wakiguchi H, Kurashige T, Sugahara K, Kodama H: Identification of new cystathionine mono-oxo acids, S-(3-oxo-3-carboxy-n-propyl) cysteine and S-(2-oxo-2-carboxyethyl) homocysteine, in the urine of a patient with cystathioninuria. Arch Biochem Biophys. 1993 Sep;305(2):385-91. [PubMed:8373176 ]
Pecci L, Antonucci A, Nardini M, Cavallini D: Detection of cystathionine and lanthionine ketimines in human urine. Biochem Int. 1988 Nov;17(5):877-83. [PubMed:3254164 ]
Antonucci A, Pecci L, Fontana M, Cavallini D: Influence of diet on cystathionine ketimine and lanthionine ketimine content in human urine. Ital J Biochem. 1990 Mar-Apr;39(2):100-5. [PubMed:2361849 ]
Zhang J, Zhang M, Sugahara K, Sagara Y, Spirito A, Dupre, Kodama H: D-cystathionine ketimine and L-cystathionine ketimine enhance superoxide generation by human neutrophils in a different manner. Arch Biochem Biophys. 1999 Mar 1;363(1):55-9. [PubMed:10049498 ]
Kodama H, Zhang J, Sugahara K: Novel priming compounds of cystathionine metabolites on superoxide generation in human neutrophils. Biochem Biophys Res Commun. 2000 Mar 16;269(2):297-301. [PubMed:10708546 ]

Showing metabocard for Cystathionine ketimine (HMDB0002015)

MOL for HMDB0002015 (Cystathionine ketimine)

3D MOL for HMDB0002015 (Cystathionine ketimine)

3D SDF for HMDB0002015 (Cystathionine ketimine)

3D-SDF for HMDB0002015 (Cystathionine ketimine)

PDB for HMDB0002015 (Cystathionine ketimine)

3D PDB for HMDB0002015 (Cystathionine ketimine)

SMILES for HMDB0002015 (Cystathionine ketimine)

INCHI for HMDB0002015 (Cystathionine ketimine)

Structure for HMDB0002015 (Cystathionine ketimine)

3D Structure for HMDB0002015 (Cystathionine ketimine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra