Structure Database (LMSD)

O O H H H HO
Common Name
16-Oxoestrone
Systematic Name
Synonyms
LM ID
LMST02010048
Formula
C18H20O3
Exact Mass
Calculate m/z
284.141245
Sum Composition
ST 18:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
ANPHVANSJXDRTP-BSXFFOKHSA-N
InChi (Click to copy)
InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)C(=O)C[C@@]21[H]

References

Other Databases

KEGG ID
C14441
HMDB ID
HMDB00372
CHEBI ID
34166
PubChem CID
246876

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 272.79
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.00
Molar Refractivity 78.12

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Updated at
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