Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57702
Common Name:	Esoxybutynin
Systematic Name:	4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate
RefMet Name:	Oxybutynin
Synonyms:	[PubChem Synonyms]
Exact Mass:	357.2304 (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:	C22H31NO3
InChIKey:	XIQVNETUBQGFHX-QFIPXVFZSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzene and substituted derivatives
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	CCN(CC)CC#CCOC(=O)[C@](c1ccccc1)(C1CCCCC1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6098167
CHEBI ID:	144552
HMDB ID:	HMDB0015195
Plant Metabolite Hub(Pmhub):	MS000002738

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.