Structure Database (LMSD)
Common Name
4-Methoxyestrone
Systematic Name
4-methoxy-estra-1,3,5(10)-trien-3-ol-17-one
Synonyms
LM ID
LMST02010057
Formula
Exact Mass
Calculate m/z
300.172545
Sum Composition
Status
Active
3D model of 4-Methoxyestrone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Interactions between estrogens and catechol amines. 3. Studies on the methylation of catechol estrogens, catechol amines and other catechols by the ctechol-O-methyltransferases of human liver.,
J Clin Endocrinol Metab, 1972
J Clin Endocrinol Metab, 1972
Pubmed ID:
5012775
String Representations
InChiKey (Click to copy)
PUEXVLNGOBYUEW-BFDPJXHCSA-N
InChi (Click to copy)
InChI=1S/C19H24O3/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/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C(OC)=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
292.73
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
3.83
Molar Refractivity
84.28
Admin
Created at
3rd Aug 2022
Updated at
3rd Aug 2022