Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54667
Common Name:	Tamoxifen N-beta-D-glucosiduronic acid
Systematic Name:	N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N,N-dimethyl-beta-D-glucopyranuronosylaminium
Synonyms:	tamoxifen N-glucuronide [PubChem Synonyms]
Exact Mass:	548.2648 (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:	C32H38NO7
InChIKey:	UKFQQYJAYUAYES-DTMHFWPESA-O
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Stilbenes
ClassyFire subclass:	Stilbene glycosides
ClassyFire direct parent:	Stilbene glycosides
SMILES:	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N+](C)(C)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5460873
CHEBI ID:	32663
HMDB ID:	HMDB0060616

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	10
van der Waals Molecular volume:	524.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.52 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	5.40
Molar Refractivity:	155.86
Fraction sp3 Carbons:	0.34
sp3 Carbons:	11

Human Pathway links:

REACTOME pathways containing this metabolite

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.