Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010018
Common Name-
Systematic Name1,3,5(10)-estratrien-17-one-3,7,8-triol
Synonyms-
Exact Mass
300.1725 (neutral)    Calculate m/z:
FormulaC19H24O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
LIPIDBANK IDSST0208
PubChem CID9547218
InChIKeyDIPFMGANSVOZAN-CTFRIIQPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H24O3/c1-18-8-7-14-13-4-3-12(20)9-11(13)10-17(22)19(14,2)15(18)5-6-1
6(18)21/h3-4,9,14-15,17,20,22H,5-8,10H2,1-2H3/t14-,15-,17?,18+,19?/m1/s1
SMILESC1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])C3(C)C(O)CC=2C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
292.73Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.46Molar
Refractivity
84.25