Structure Database (LMSD)
Common Name
2-Methoxyestradiol-17beta
Systematic Name
2-methoxy-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010035
Formula
Exact Mass
Calculate m/z
302.188195
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 2-Methoxyestradiol-17beta
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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String Representations
InChiKey (Click to copy)
CQOQDQWUFQDJMK-SSTWWWIQSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCC1C=C(C(OC)=CC2=1)O)O
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
PDB ID
GuidePharm ID
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
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Created at
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Updated at
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