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
Main
Classification
Category
Main Class
Sub Class
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]
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
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
Reactions
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Admin
Created at
3rd Aug 2022
Updated at
3rd Aug 2022