Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05010071
Common Name-
Systematic Name4-methoxyestrone 3-O-(β-D-glucuronide)
Synonyms-
Exact Mass
476.2046 (neutral)    Calculate m/z:
FormulaC25H32O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 19:4;O3;GlcA
PubChem CID129011100
CHEBI ID137965
InChIKeyULHTYWWLVUWDHV-RQKNUILLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1
Click to highlight InChI
SMILES
[C@@]12([H])CCC3C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Click to highlight SMILES
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