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
C18H22O2
Abbrev
ST 18:4;O2
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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
Estrone
KEGG ID
C00468
HMDB ID
HMDB0000145
CHEBI ID
17263
LIPIDBANK ID
SST0015
PubChem CID
5870
SwissLipids ID
SLM:000001054
Cayman ID
10006485

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

Reactions

Filter by species:
ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
-