Structure Database (LMSD)

Common Name
4-Methoxyestradiol-17beta
Systematic Name
4-methoxy-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010055
Formula
C19H26O3
Exact Mass
Calculate m/z
302.188195
Sum Composition
ST 19:3;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)
Human steroid biosynthesis, metabolism and excretion are differentially reflected by serum and urine steroid metabolomes: A comprehensive review.,
J Steroid Biochem Mol Biol, 2019
Pubmed ID: 31362062

String Representations

InChiKey (Click to copy)
BCWZIZLVBYHFES-PYEWSWHRSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCC1C(OC)=C(C=CC2=1)O)O

Other Databases

Wikipedia
4-Methoxyestradiol
CHEBI ID
136975
PubChem CID
68578

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 295.37
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.90
Molar Refractivity 85.79

Admin

Created at
3rd Aug 2022
Updated at
23rd Aug 2022