Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05020041
Common Name17-β-Estradiol-3,17-β-sulfate
Systematic Name[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0ω{2,7}.0ω{11,
15}]heptadeca-2(7),3,5-trien-14-yl]oxidanesulfonic acid
Synonyms-
Exact Mass
432.0913 (neutral)    Calculate m/z:
FormulaC18H24O8S2
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID66430
HMDB IDHMDB0041620
InChIKeyVPLAJGAMHNQZIY-ZBRFXRBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1
Click to highlight InChI
SMILES
C1=C2C(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@@H]2OS(O)(=O)=O)=CC(OS(=O)(=O)O)=C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
359.04Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP5.70Molar
Refractivity
99.98