Metabolite Cystathionine

Name
Cystathionine
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
375YFJ481O
CAS number
Not Available
Weight
Average: 222.262
Monoisotopic: 222.067427636
Chemical Formula
C7H14N2O4S
InChI Key
ILRYLPWNYFXEMH-WHFBIAKZSA-N
InChI
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
IUPAC Name
(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
SMILES
N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)GC-MSsplash10-00fr-8950000000-640b4294e37e5a01048d
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0f7c-7910000000-91f9f2b2dd44a3cdb276
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-00or-1940000000-c0d688e4ea87ff3e03fa
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-00or-0980000000-7d816de782a902900d0e
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-9410000000-9487e9168e86a2297931
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00fr-8950000000-640b4294e37e5a01048d
GC-MS Spectrum - GC-MSGC-MSsplash10-0f7c-7910000000-91f9f2b2dd44a3cdb276
GC-MS Spectrum - GC-MSGC-MSsplash10-00or-1940000000-c0d688e4ea87ff3e03fa
GC-MS Spectrum - GC-MSGC-MSsplash10-00or-0980000000-7d816de782a902900d0e
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0089-1980000000-99cb7d1da067e5436b09
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-000i-9200000000-fb776970b6ef36e72725
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-000i-9200000000-fb776970b6ef36e72725
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-00fr-0690000000-0b572de3fcbc7e2f13cc
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-000t-0900000000-5788192b32aadd177e33
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-000b-4900000000-b86ac7de446a762365bd
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-000j-9800000000-75ff1bc6e325692a9da9
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-00kr-9100000000-6517562dc0f31a85afc8
LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , PositiveLC-MS/MSsplash10-001i-0900000000-d1628d0a880f1b6e6d90
LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , PositiveLC-MS/MSsplash10-000i-9000000000-9a2e1e54b77216e2df72
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00di-0090000000-36678c2f0bf1b01cc9d4
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-05fr-0190000000-e575f57f0d76ef6afa49
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-00e9-0940000000-962ae510f06296b98878
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00e9-0940000000-27da1912eac54f485bfa
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00fr-0690000000-82fe2198c98660008c04
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000t-0900000000-58cceb69cceeff79606c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000b-4900000000-5877787c54120dc165c9
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000j-9800000000-fd29b0fcf62b73831829
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00kr-9100000000-6517562dc0f31a85afc8
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-001i-0900000000-1269690eb9d6c4cf9c02
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0090000000-36678c2f0bf1b01cc9d4
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-05fr-0190000000-e575f57f0d76ef6afa49
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-9710000000-69c89e753989225d681e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3910000000-78d13d4e22980ee2ff2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9100000000-d07662bb72e943e719e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9700000000-16f833495e6303ef1e13
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-bf1f0b601121577bfe1d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8b1c92a6a595bcb74021
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.4018555
predicted
DarkChem Lite v0.1.0
[M-H]-142.2315294
predicted
DarkChem Standard v0.1.0
[M-H]-159.6133555
predicted
DarkChem Lite v0.1.0
[M-H]-142.7184
predicted
DeepCCS 1.0 (2019)
[M+H]+155.2228555
predicted
DarkChem Lite v0.1.0
[M+H]+144.2020806
predicted
DarkChem Standard v0.1.0
[M+H]+158.0847555
predicted
DarkChem Lite v0.1.0
[M+H]+145.09877
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.8832555
predicted
DarkChem Lite v0.1.0
[M+Na]+154.5993555
predicted
DarkChem Lite v0.1.0
[M+Na]+158.3363555
predicted
DarkChem Lite v0.1.0
[M+Na]+151.56136
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000099
KEGG Compound
C02291
ChemSpider
388392
ChEBI
58161
ZINC
ZINC000001532680
Wikipedia
Cystathionine
Predicted Properties
PropertyValueSource
Water Solubility17.3 mg/mLALOGPS
logP-4ALOGPS
logP-5.8Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.79Chemaxon
pKa (Strongest Basic)9.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area126.64 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity51.57 m3·mol-1Chemaxon
Polarizability22.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon