Structure database (LMSD)

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LM IDLMST05010070
Common Name-
Systematic Name16α-hydroxyestrone 3-O-(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 CID126456493
CHEBI ID137488
InChIKeyLUVBXKQCOJYEJY-OWYKRJLGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/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
C1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2CC[C@@]3([H])[C@@]4(C[C@@H](O)C(=O)[C@@]4(C)CC[C@]3([H])C1=2)[H]
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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
 logP2.07Molar
Refractivity
115.47