Structure Database (LMSD)

OH H H H HO O
Common Name
16b-Hydroxyestrone
Systematic Name
Synonyms
LM ID
LMST02010046
Formula
C18H22O3
Exact Mass
Calculate m/z
286.156895
Sum Composition
ST 18:4;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)
WPOCIZJTELRQMF-LFRCEIEQSA-N
InChi (Click to copy)
InChI=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(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,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@@H](O)C[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0000313
CHEBI ID
87628
PubChem CID
22833517

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 275.43
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.07
Molar Refractivity 79.63

Admin

Created at
-
Updated at
-