Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010026
Common Name-
Systematic Name3-hydroxy-estra-1,3,5(10),7tetraen-17-one
Synonyms-
Exact Mass
268.1463 (neutral)    Calculate m/z:
FormulaC18H20O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
LIPIDBANK IDSST0011
PubChem CID223368
CHEBI ID42309
InChIKeyWKRLQDKEXYKHJB-HFTRVMKXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)2
0/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
SMILESC1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])C3=CCC=2C=C(O)C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
264.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.74Molar
Refractivity
77.71