Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05020006
Common Name2-Methoxyestrone 3-sulfate
Systematic Name2-methoxy-3-hydroxy-estra-1,3,5(10)-trien-17-one 3-sulfate
Synonyms-
Exact Mass
380.1294 (neutral)    Calculate m/z:
FormulaC19H24O6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID441485
KEGG IDC08358
InChIKeySCVLBAOQZXPGMZ-XXZHDZSNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23
)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m
1/s1
SMILES[C@]12([H])CCC(=O)[C@@]1(C)CC[C@@]1([H])C3C=C(C(OS(=O)(=O)O)=CC=3CC[C@@]21[H])OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
337.61Topological Polar
Surface Area
89.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.55Molar
Refractivity
94.70