Structure Database (LMSD)
Common Name
Estrone
Systematic Name
3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms
LM ID
LMST02010004
Formula
Exact Mass
Calculate m/z
270.16198
Sum Composition
Status
Active
3D model of Estrone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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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).
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
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
SST0015
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
GuidePharm 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
Admin
Created at
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Updated at
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