Structure database (LMSD)

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LM IDLMST05010069
Common Name-
Systematic Name16α-Hydroxyestrone 16-β-D-glucuronide
Synonyms-
Exact Mass
462.1890 (neutral)    Calculate m/z:
FormulaC24H30O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 18:4;O3;GlcA
PubChem CID117072652
CHEBI ID137489
InChIKeyJLYJQBHANCHTOW-OWYKRJLGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
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SMILES
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@@H]1C[C@@]2([H])[C@]3([H])CCC4C=C(O)C=CC=4[C@@]3([H])CC[C@]2(C)C1=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
416.97Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.42Molar
Refractivity
115.38