Structure Database (LMSD)

Common Name
2-Methoxyestrone
Systematic Name
2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms
LM ID
LMST02010033
Status
Active
Exact Mass
Calculate m/z
300.172545
Formula
C19H24O3
Abbrev
ST 19:4;O3
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
WHEUWNKSCXYKBU-QPWUGHHJSA-N
InChi (Click to copy)
InChI=1S/C19H24O3/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/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)C(CC[C@@]3([H])[C@]1([H])CCC1C=C(C(OC)=CC2=1)O)=O

References

Other Databases

KEGG ID
C05299
HMDB ID
HMDB0000010
CHEBI ID
1189
PubChem CID
440624
Cayman ID
34155

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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Reactions graph legend

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Created at
-
Updated at
9th Jun 2022