Metabolomics Structure Database

 
MW REGNO: 69541
Common Name:Baptifoline
Systematic Name:(3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
RefMet Name:Baptifoline
Synonyms:AC1L9DPB; C10755 [PubChem Synonyms]
Exact Mass:
260.1525 (neutral)    Calculate m/z:
Formula:C15H20N2O2
InChIKey:AOOCSKCGZYCEJX-CXHDDBMJSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Lupin alkaloids [C0002719]
ClassyFire subclass:Anagyrine-type alkaloids [C0002723]
ClassyFire direct parent:Anagyrine-type alkaloids [C0002723]
SMILES:O[C@@H]1C[C@@H]2C3CC(CN2CC1)C1=CC=CC(=O)N1C3
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:118701431
CHEBI ID:2990
HMDB ID:HMDB0033481
KEGG ID:C10755
Plant Metabolite Hub(Pmhub):MS000021893

Calculated physicochemical properties (?):

Heavy Atoms: 19  
Rings: 4  
Aromatic Rings: 1  
Rotatable Bonds: 0  
van der Waals Molecular volume: 239.38 Å3 molecule-1  
Toplogical Polar Sufrace Area: 45.47 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 2.83  
Molar Refractivity: 74.26  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 10  

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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