Metabolite Cysteine
- Name
- Cysteine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 121.158
Monoisotopic: 121.019749163 - Chemical Formula
- C3H7NO2S
- InChI Key
- XUJNEKJLAYXESH-REOHCLBHSA-N
- InChI
- InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-sulfanylpropanoic acid
- SMILES
- N[C@@H](CS)C(O)=O
- Reactions
- Ademetionine Cysteine
- Acetylcysteine Cysteine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.6005377 predictedDarkChem Lite v0.1.0 [M-H]- 116.5967377 predictedDarkChem Lite v0.1.0 [M-H]- 116.7254377 predictedDarkChem Lite v0.1.0 [M-H]- 120.07873 predictedDeepCCS 1.0 (2019) [M-H]- 116.6005377 predictedDarkChem Lite v0.1.0 [M-H]- 116.5967377 predictedDarkChem Lite v0.1.0 [M-H]- 116.7254377 predictedDarkChem Lite v0.1.0 [M-H]- 120.07873 predictedDeepCCS 1.0 (2019) [M+H]+ 117.8203377 predictedDarkChem Lite v0.1.0 [M+H]+ 117.8588377 predictedDarkChem Lite v0.1.0 [M+H]+ 117.8339377 predictedDarkChem Lite v0.1.0 [M+H]+ 123.015854 predictedDeepCCS 1.0 (2019) [M+H]+ 117.8203377 predictedDarkChem Lite v0.1.0 [M+H]+ 117.8588377 predictedDarkChem Lite v0.1.0 [M+H]+ 117.8339377 predictedDarkChem Lite v0.1.0 [M+H]+ 123.015854 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.8763377 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.8321438 predictedDarkChem Standard v0.1.0 [M+Na]+ 116.8474377 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.58159 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.8763377 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.8321438 predictedDarkChem Standard v0.1.0 [M+Na]+ 116.8474377 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.58159 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000574
- KEGG Compound
- C00097
- ChemSpider
- 5653
- BindingDB
- 50109609
- ChEBI
- 17561
- ChEMBL
- CHEMBL863
- ZINC
- ZINC000000895042
- PharmGKB
- PA449173
- PDBe Ligand
- CYS
- Wikipedia
- Cysteine
- Predicted Properties
Property Value Source Water Solubility 23.1 mg/mL ALOGPS logP -2.6 ALOGPS logP -2.8 Chemaxon logS -0.72 ALOGPS pKa (Strongest Acidic) 2.35 Chemaxon pKa (Strongest Basic) 9.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 28.22 m3·mol-1 Chemaxon Polarizability 11.41 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon