Structure database (LMSD)

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LM IDLMST02010047
Common Name16-Ketoestradiol
Systematic Name-
Synonyms-
Exact Mass
286.1569 (neutral)    Calculate m/z:
FormulaC18H22O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID66417
HMDB IDHMDB0000406
InChIKeyKJDGFQJCHFJTRH-YONAWACDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H22O3/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/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1
SMILES[C@@]12([H])CCC3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O)C(=O)C[C@@]21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
275.43Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.07Molar
Refractivity
79.63