Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05010011
Common NameEstrone 3-glucuronide
Systematic Name3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide
Synonyms-
Exact Mass
446.1941 (neutral)    Calculate m/z:
FormulaC24H30O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID115255
KEGG IDC11133
HMDB IDHMDB0004483
CHEBI ID28919
InChIKeyFJAZVHYPASAQKM-JBAURARKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)3
1-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2
,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
SMILES[C@@H]1([C@@H]([C@H]([C@H](O)[C@@H](C(O)=O)O1)O)O)OC1C=CC2=C(CC[C@]3([H])[C@]2([
H])CC[C@]2(C)C(CC[C@@]32[H])=O)C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
408.18Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP2.81Molar
Refractivity
113.57