Structure Database (LMSD)

Common Name
3b,16a-Dihydroxyandrostenone sulfate
Systematic Name
3b,16a-Dihydroxy-5-androsten-17-one 3-sulfate
Synonyms
LM ID
LMST05020022
Formula
C19H28O6S
Exact Mass
Calculate m/z
384.160662
Sum Composition
ST 19:2;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]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

String Representations

InChiKey (Click to copy)
ALBNSVAJDFJRKQ-DNKQKWOHSA-N
InChi (Click to copy)
InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H])[H]

References

Other Databases

HMDB ID
HMDB0062611
CHEBI ID
87774
PubChem CID
20848951

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 353.79
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.50
Molar Refractivity 95.45

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Created at
-
Updated at
9th Mar 2023