Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50651
Common Name:	Scopolamine
Systematic Name:	(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate
RefMet Name:	Scopolamine
Synonyms:	(-)-hyoscine; (-)-scopolamine; (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate; 6,7-Epoxytropine tropate; 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate; Hyoscine; alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester; scopine (-)-tropate; scopolamine [PubChem Synonyms]
Exact Mass:	303.1471 (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:	C17H21NO4
InChIKey:	STECJAGHUSJQJN-FWXGHANASA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Hydroxy acids and derivatives [C0000472]
ClassyFire subclass:	Beta hydroxy acids and derivatives [C0001713]
ClassyFire direct parent:	Beta hydroxy acids and derivatives [C0001713]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN1[C@@H]2C[C@H](C[C@H]1[C@H]1[C@@H]2O1)OC(=O)[C@H](CO)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3000322
CHEBI ID:	16794
HMDB ID:	HMDB0003573
NP-MRD ID(NMR):	NP0000601
EPA CompTox DB:	DTXCID90196688
Plant Metabolite Hub(Pmhub):	MS000000497

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	277.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	62.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	2.63
Molar Refractivity:	82.43
Fraction sp3 Carbons:	0.59
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