Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43581
Common Name:	Solifenacin
Systematic Name:	(3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
RefMet Name:	Solifenacin
Synonyms:	[PubChem Synonyms]
Exact Mass:	362.1994 (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:	C23H26N2O2
InChIKey:	FBOUYBDGKBSUES-VXKWHMMOSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrahydroisoquinolines
ClassyFire subclass:	1-phenyltetrahydroisoquinolines
ClassyFire direct parent:	1-phenyltetrahydroisoquinolines
SMILES:	c1ccc(cc1)[C@H]1c2ccccc2CCN1C(=O)O[C@H]1CN2CCC1CC2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	154059
CHEBI ID:	774754
HMDB ID:	HMDB0015530
Chemspider ID:	187603
EPA CompTox DB:	DTXCID30197174

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	6
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	340.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.78 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	5.29
Molar Refractivity:	107.04
Fraction sp3 Carbons:	0.43
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.