Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49641
Common Name:	Morphine-3-glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylic acid
RefMet Name:	Morphine-3-glucuronide
Synonyms:	[PubChem Synonyms]
Exact Mass:	461.1686 (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:	C23H27NO9
InChIKey:	WAEXKFONHRHFBZ-ZXDZBKESSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Morphinans [C0000058]
ClassyFire subclass:	Morphinans [C0000058]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5484731
CHEBI ID:	80631
HMDB ID:	HMDB0041936
KEGG ID:	C16643
Chemspider ID:	4588593
EPA CompTox DB:	DTXCID10218250
Plant Metabolite Hub(Pmhub):	MS000000418

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	6
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	398.31 Å3 molecule-1
Toplogical Polar Sufrace Area:	153.29 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	10
logP:	1.34
Molar Refractivity:	115.44
Fraction sp3 Carbons:	0.61
sp3 Carbons:	14

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