Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43128
Common Name:	Nalbuphine
Systematic Name:	(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-triene-10,14,17-triol
RefMet Name:	Nalbuphine
Synonyms:	[PubChem Synonyms]
Exact Mass:	357.1940 (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:	C21H27NO4
InChIKey:	NETZHAKZCGBWSS-CEDHKZHLSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:	Phenanthrenes and derivatives [C0000025]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C1CC(C1)CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@]3([C@H]1C5)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:	5311304
CHEBI ID:	7454
HMDB ID:	HMDB0014982
KEGG ID:	C07251
Chemspider ID:	4470813
EPA CompTox DB:	DTXCID00201813
Plant Metabolite Hub(Pmhub):	MS000006395

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	6
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	325.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	75.23 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	3.42
Molar Refractivity:	98.44
Fraction sp3 Carbons:	0.71
sp3 Carbons:	15

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