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
Main
Classification
Category
Main Class
Sub Class
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
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
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.
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Admin
Created at
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Updated at
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