Structure database (LMSD)

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LM IDLMST05010009
Common Name2-Methoxy-estradiol-17β 3-glucuronide
Systematic Name2-methoxy-estra-1,3,5(10)-triene-3,17β-diol 3-D-glucuronide
Synonyms-
Exact Mass
478.2203 (neutral)    Calculate m/z:
FormulaC25H34O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID443076
KEGG IDC11131
HMDB IDHMDB0006765
CHEBI ID36491
InChIKeyLLCPFVIBUZJITJ-GVEMAFOVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(1
1)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-
8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
SMILES[C@]12([C@]([H])(CC[C@]3(C)[C@H](CC[C@@]13[H])O)C1C=C(OC)C(O[C@H]3[C@H](O)[C@H](
[C@H](O)[C@@H](C(=O)O)O3)O)=CC=1CC2)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
436.91Topological Polar
Surface Area
147.98Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.90Molar
Refractivity
121.64