Structure Database (LMSD)

Common Name
Etiocholanolone sulfate
Systematic Name
[(2S,5R,7R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid
Synonyms
LM ID
LMST05020044
Formula
C19H30O5S
Exact Mass
Calculate m/z
370.181396
Sum Composition
ST 19:1;O2;S
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Three sulfate esters of 17-ketosteroids in the plasma of normal subjects and after administration of ACTH.,
J Clin Endocrinol Metab, 1960
Pubmed ID: 13797691

String Representations

InChiKey (Click to copy)
ZMITXKRGXGRMKS-BNSUEQOYSA-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+/m1/s1
SMILES (Click to copy)
C[C@@]12[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])CC[C@]1([H])C[C@H](OS(O)(=O)=O)CC2

Other Databases

HMDB ID
HMDB0013232
CHEBI ID
166770
PubChem CID
9907417

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
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Updated at
17th Sep 2024