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
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 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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Reactions graph legend

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
2-Methoxyestradiol
KEGG ID
C05302
HMDB ID
HMDB0000405
CHEBI ID
28955
PubChem CID
66414
Cayman ID
13021
PDB ID
ESM
GuidePharm ID
12058

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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Updated at
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