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
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MDLMOL SDF CSV TSV
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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

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Updated at
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