Structure Database (LMSD)

HO O O S O H H H H O
Common Name
5alpha-androstane-3alpha-ol-17-one sulfate
Systematic Name
3α-hydroxy-5α-androstan-17-one 3-sulfate
Synonyms
LM ID
LMST05020001
Formula
C19H30O5S
Exact Mass
Calculate m/z
370.181397
Sum Composition
ST 19:1;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]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

String Representations

InChiKey (Click to copy)
ZMITXKRGXGRMKS-HLUDHZFRSA-N
InChi (Click to copy)
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1
SMILES (Click to copy)
C1[C@@H](OS(O)(=O)=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

References

Other Databases

Wikipedia
Dehydroepiandrosterone_sulfate
KEGG ID
C04555
HMDB ID
HMDB0002759
CHEBI ID
83037
PubChem CID
159663

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 347.64
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.32
Molar Refractivity 93.57

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Created at
-
Updated at
9th Mar 2023