Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43417
Common Name:	Nadolol
Systematic Name:	(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
RefMet Name:	Nadolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	309.1940 (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:	C17H27NO4
InChIKey:	VWPOSFSPZNDTMJ-UCWKZMIHSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Tetralins [C0000048]
ClassyFire subclass:	Tetralins [C0000048]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)NCC(COc1cccc2C[C@H]([C@H](Cc12)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	39147
CHEBI ID:	127570
HMDB ID:	HMDB0015334
Chemspider ID:	35815
EPA CompTox DB:	DTXCID40209297
Plant Metabolite Hub(Pmhub):	MS000001799

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	305.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	81.95 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	2.35
Molar Refractivity:	88.15
Fraction sp3 Carbons:	0.65
sp3 Carbons:	11

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