Metabolite Proline
- Name
- Proline
- Description
- Not Available
- Structure
Structure for Proline
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 115.1305
Monoisotopic: 115.063328537 - Chemical Formula
- C5H9NO2
- InChI Key
- ONIBWKKTOPOVIA-BYPYZUCNSA-N
- InChI
- InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
- IUPAC Name
- (2S)-pyrrolidine-2-carboxylic acid
- SMILES
- OC(=O)[C@@H]1CCCN1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.6742864 predictedDarkChem Lite v0.1.0 [M-H]- 121.7025198 predictedDarkChem Standard v0.1.0 [M-H]- 118.5206864 predictedDarkChem Lite v0.1.0 [M-H]- 118.5629864 predictedDarkChem Lite v0.1.0 [M-H]- 115.74924 predictedDeepCCS 1.0 (2019) [M-H]- 118.6742864 predictedDarkChem Lite v0.1.0 [M-H]- 121.7025198 predictedDarkChem Standard v0.1.0 [M-H]- 118.5206864 predictedDarkChem Lite v0.1.0 [M-H]- 118.5629864 predictedDarkChem Lite v0.1.0 [M-H]- 115.74924 predictedDeepCCS 1.0 (2019) [M+H]+ 119.7393864 predictedDarkChem Lite v0.1.0 [M+H]+ 124.6321928 predictedDarkChem Standard v0.1.0 [M+H]+ 119.5301864 predictedDarkChem Lite v0.1.0 [M+H]+ 119.6893864 predictedDarkChem Lite v0.1.0 [M+H]+ 119.332664 predictedDeepCCS 1.0 (2019) [M+H]+ 119.7393864 predictedDarkChem Lite v0.1.0 [M+H]+ 124.6321928 predictedDarkChem Standard v0.1.0 [M+H]+ 119.5301864 predictedDarkChem Lite v0.1.0 [M+H]+ 119.6893864 predictedDarkChem Lite v0.1.0 [M+H]+ 119.332664 predictedDeepCCS 1.0 (2019) [M+Na]+ 119.0888864 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.8471864 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.9304864 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.9370864 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.31685 predictedDeepCCS 1.0 (2019) [M+Na]+ 119.0888864 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.8471864 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.9304864 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.9370864 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.31685 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000162
- KEGG Compound
- C00148
- ChemSpider
- 128566
- BindingDB
- 50000100
- ChEBI
- 17203
- ChEMBL
- CHEMBL54922
- ZINC
- ZINC000000895360
- PharmGKB
- PA451125
- PDBe Ligand
- PRO
- Wikipedia
- Proline
- Predicted Properties
Property Value Source Water Solubility 365.0 mg/mL ALOGPS logP -2.7 ALOGPS logP -2.6 Chemaxon logS 0.5 ALOGPS pKa (Strongest Acidic) 1.94 Chemaxon pKa (Strongest Basic) 11.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 28.06 m3·mol-1 Chemaxon Polarizability 11.5 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon