Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010003
Common Name- (W)
Systematic Nameestra-1,3,5(10)-triene-3,16,17-triol
Synonyms-
Exact Mass
288.1725 (neutral)    Calculate m/z:
FormulaC18H24O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
LIPIDBANK IDSST0014
PubChem CID5756
KEGG IDC05141
HMDB IDHMDB0000153
CHEBI ID27974
CAYMAN IDISO60164
InChIKeyPROQIPRRNZUXQM-ZXXIGWHRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(1
8)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
SMILESC1C2[C@@]3([H])CC[C@]4(C)[C@@H](O)[C@H](O)C[C@@]4([H])[C@]3([H])CCC=2C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
278.07Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP3.15Molar
Refractivity
81.14