Structure Database (LMSD)

Common Name
16alpha-hydroxyestrone
Systematic Name
3,16α-dihydroxy-1,3,5(10)-estratrien-17-one
Synonyms
  • 1.16a-Hydroxyestrone
LM ID
LMST02010041
Status
Active
Exact Mass
Calculate m/z
286.156895
Formula
C18H22O3
Abbrev
ST 18:4;O3
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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)
WPOCIZJTELRQMF-QFXBJFAPSA-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)
C1(=CC2=C(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)[C@H](O)C3)CC2)O

References

Other Databases

KEGG ID
C05300
HMDB ID
HMDB0000335
CHEBI ID
776
PubChem CID
115116
SwissLipids ID
SLM:000485703
Cayman ID
15208

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

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Updated at
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