Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05020005
Common NameEstradiol-17β 3-sulfate
Systematic Nameestra-1,3,5(10)-triene-3,17β-diol 3-sulfate
Synonyms-
Exact Mass
352.1344 (neutral)    Calculate m/z:
FormulaC18H24O5S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID66416
KEGG IDC08357
HMDB IDHMDB04448
CHEBI ID4866
InChIKeyQZIGLSSUDXBTLJ-ZBRFXRBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(1
8)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+
/m1/s1
SMILES[C@@]12([H])CCC3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)OS(=O)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
314.16Topological Polar
Surface Area
83.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.62Molar
Refractivity
89.66