Structure Database (LMSD)

Common Name
4-hydroxyestrone
Systematic Name
3,4-dihydroxy-1,3,5(10)-estratrien-17-one
Synonyms
LM ID
LMST02010056
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

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
4-Hydroxyestrone: A new metabolite of estradiol-17β from humans,
Steroids, 1974

String Representations

InChiKey (Click to copy)
XQZVQQZZOVBNLU-QDTBLXIISA-N
InChi (Click to copy)
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C(O)=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]

Other Databases

CHEBI ID
87602
PubChem CID
9971251
SwissLipids ID
SLM:000485711

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 1
Rotatable Bonds
Van der Waals Molecular Volume 275.43
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.52
Molar Refractivity 79.40

Admin

Created at
3rd Aug 2022
Updated at
16th Aug 2022