Structure database (LMSD)

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LM IDLMST02010021
Common Name-
Systematic Name8α-3β-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]
LIPIDBANK IDSST0248
PubChem CID9547221
InChIKeyDNXHEGUUPJUMQT-CVYDXHPNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)2
0/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16+,18+/m1/s1
SMILESC1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@@]3([H])CCC=2C=C(O)C=1
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