Structure database (LMSD)

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LM IDLMST05010026
Common Name17α-estradiol 3-glucosiduronic acid
Systematic Name17α-hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms17α-estradiol 3-glucuronide; Estradiol-17α 3-D-glucuronoside; estradiol-17α 3-
D-glucuronoside
Exact Mass
448.2097 (neutral)    Calculate m/z:
FormulaC24H32O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID11988264
KEGG IDC04300
HMDB IDHMDB0010349
CHEBI ID15822
InChIKeyMUOHJTRCBBDUOW-FNUZHIFDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)3
1-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(
H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1
SMILESC1C[C@@H](O)[C@@]2(C)CC[C@]3([H])C4C=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[
C@H]5O)=CC=4CC[C@@]3([H])[C@@]21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
410.82Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP2.89Molar
Refractivity
115.08