Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69540
Common Name:	Argyrolobine
Systematic Name:	(3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
RefMet Name:	Argyrolobine
Synonyms:	C10754; AC1L9DP8 [PubChem Synonyms]
Exact Mass:	262.1681 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H22N2O2
InChIKey:	JHXYFYGGFKMUPN-IENTYSSBSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Lupin alkaloids [C0002719]
ClassyFire subclass:	Sparteine, lupanine, and related alkaloids [C0001795]
ClassyFire direct parent:	Sparteine, lupanine, and related alkaloids [C0001795]
SMILES:	C1CCN2C[C@H]3C[C@H](C2C1)C(=O)N1C3=CCCC1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	252.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.78 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.46
Molar Refractivity:	72.98
Fraction sp3 Carbons:	0.80
sp3 Carbons:	12

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