Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36922
Common Name:	17beta-estradiol 17-glucosiduronic acid
Systematic Name:	3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid
RefMet Name:	17beta-Estradiol 17-glucosiduronic acid
Synonyms:	17beta-Estradiol 17-(beta-D-glucuronide); Estradiol-17beta-glucuronide; Glucuronosylestradiol [PubChem Synonyms]
Exact Mass:	448.2097 (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:	C24H32O8
InChIKey:	MTKNDAQYHASLID-QXYWQCSFSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glucuronides [ST0501]
SMILES:	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O[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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281887
LIPID MAPS ID:	LMST05050028
CHEBI ID:	791
HMDB ID:	HMDB0251969
KEGG ID:	C11237
Plant Metabolite Hub(Pmhub):	MS000001257

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	410.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	138.75 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	8
logP:	3.24
Molar Refractivity:	114.99
Fraction sp3 Carbons:	0.71
sp3 Carbons:	17

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