Structure Database (LMSD)

H H OH O O S O O H
Common Name
Epitestosterone sulfate
Systematic Name
17α-hydroxyandrost-4-en-3-one 17-sulfate
Synonyms
LM ID
LMST05020043
Formula
C19H28O5S
Exact Mass
Calculate m/z
368.165747
Sum Composition
ST 19:2;O2;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)
WAQBISPOEAOCOG-KZYORJDKSA-N
InChi (Click to copy)
InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1
SMILES (Click to copy)
C[C@@]12[C@H](OS(O)(=O)=O)CC[C@@]1([H])[C@@]1(CCC3[C@](C)(CCC(=O)C=3)[C@@]1([H])CC2)[H]

References

Other Databases

HMDB ID
HMDB0013230
CHEBI ID
174904
PubChem CID
12133250

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 345.00
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.24
Molar Refractivity 93.55

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Created at
-
Updated at
8th Mar 2021