Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010004
Common NameEstrone (W)
Systematic Name3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms-
Exact Mass
270.1620 (neutral)    Calculate m/z:
FormulaC18H22O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
AbbrevST 18:4;O2
LIPIDBANK IDSST0015
PubChem CID5870
KEGG IDC00468
HMDB IDHMDB0000145
CHEBI ID17263
SWISSLIPIDS IDSLM:000001054
CAYMAN ID10006485
InChIKeyDNXHEGUUPJUMQT-CBZIJGRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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SMILES
C1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])CCC=2C=C(O)C=1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume		266.64Topological Polar
Surface Area		37.30Hydrogen
Bond Donors		1Hydrogen
Bond Acceptors		2
 logP3.82Molar
Refractivity		77.73