Structure Database (LMSD)

Common Name
2-Methoxyestrone 3-sulfate
Systematic Name
2-methoxy-3-hydroxy-estra-1,3,5(10)-trien-17-one 3-sulfate
Synonyms
LM ID
LMST05020006
Status
Active
Exact Mass
Calculate m/z
380.129362
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SCVLBAOQZXPGMZ-XXZHDZSNSA-N
InChi (Click to copy)
InChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1
SMILES (Click to copy)
[C@]12([H])CCC(=O)[C@@]1(C)CC[C@@]1([H])C3C=C(C(OS(=O)(=O)O)=CC=3CC[C@@]21[H])OC

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 337.61
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.55
Molar Refractivity 94.70

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Created at
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Updated at
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