Structure Database (LMSD)

H H H O O HO S O O O
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
Formula
C19H24O6S
Exact Mass
Calculate m/z
380.129362
Sum Composition
ST 19:4;O3;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

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
C08358
CHEBI ID
1191
PubChem CID
441485

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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