Structure Database (LMSD)

Common Name
11beta-hydroxyestrone
Systematic Name
3,11β-dihydroxy-1,3,5(10)-estratrien-17-one
Synonyms
LM ID
LMST02010054
Status
Active
Exact Mass
Calculate m/z
286.156895
Formula
C18H22O3
Abbrev
ST 18:4;O3
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)
IGSYRIQHXYIOHU-YDRHNJASSA-N
InChi (Click to copy)
InChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15-,17+,18-/m0/s1
SMILES (Click to copy)
C1(=CC2=C(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](C[C@@H]1O)(C)C(=O)CC3)CC2)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Isolation of estrone and 11β-hydroxy estrone from a feminizing adrenal carcinoma,
Steroids, 1963

Other Databases

PubChem CID
13324930

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

Admin

Created at
5th May 2021
Updated at
5th May 2021