LIPID MAPS

Structure Database (LMSD)

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Common Name

11beta-hydroxyestrone

Systematic Name

3,11β-dihydroxy-1,3,5(10)-estratrien-17-one

Synonyms

LM ID

LMST02010054

Formula

C₁₈H₂₂O₃

Exact Mass

Calculate m/z

286.156895

Sum Composition

ST 18:4;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

DOI: 10.1016/S0039-128X(63)80157-9

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