Structure database (LMSD)

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LM IDLMST05010010
Common Name2-Methoxyestrone 3-glucuronide
Systematic Name2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide
Synonyms-
Exact Mass
476.2046 (neutral)    Calculate m/z:
FormulaC25H32O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID443077
KEGG IDC11132
HMDB IDHMDB04482
CHEBI ID37450
InChIKeyNZTHZDNDYACBSX-FJNWEKAQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H32O9/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/h9-10,12-13,15,19-22,24,27-29H,3-
8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
SMILES[C@H]1(O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC1C(OC)=CC2=C(CC[C@@]3([H])[C@]4(
[H])CCC(=O)[C@]4(CC[C@@]32[H])C)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
434.27Topological Polar
Surface Area
144.82Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP2.82Molar
Refractivity
120.12