Structure database (LMSD)

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LM IDLMST05010007
Common Name17β-Estradiol 3-(β-D-glucuronide)
Systematic Nameestra-1,3,5(10)-triene-3,17β-diol 3-D-glucuronide
Synonyms-
Exact Mass
448.2097 (neutral)    Calculate m/z:
FormulaC24H32O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID440713
KEGG IDC05503
HMDB IDHMDB10322
CHEBI ID36489
InChIKeyMUOHJTRCBBDUOW-QXYWQCSFSA-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
SMILES[C@@]12([H])CCC3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)O[C@H]1[C@H]
(O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O
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