Structure Database (LMSD)

Common Name
Estrone
Systematic Name
3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms
LM ID
LMST02010004
Status
Active
Exact Mass
Calculate m/z
270.16198
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DNXHEGUUPJUMQT-CBZIJGRNSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])CCC=2C=C(O)C=1

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 266.64
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.82
Molar Refractivity 77.73

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Created at
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Updated at
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