Metabolomics Structure Database

 
MW REGNO: 38027
Common Name:3-Hydroxy-L-proline
Systematic Name:(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid
RefMet Name:cis-3-Hydroxyproline
Synonyms: [PubChem Synonyms]
Exact Mass:
131.0582 (neutral)    Calculate m/z:
Formula:C5H9NO3
InChIKey:BJBUEDPLEOHJGE-IUYQGCFVSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Proline and derivatives [C0004322]
SMILES:C1CN[C@H]([C@H]1O)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11137200
CHEBI ID:88157
HMDB ID:HMDB0002113
KEGG ID:C01157
Chemspider ID:9312313
METLIN ID:6494
Plant Metabolite Hub(Pmhub):MS000000594

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 117.43 Å3 molecule-1  
Toplogical Polar Sufrace Area: 69.56 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: -0.35  
Molar Refractivity: 31.56  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 4  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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