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
Status
Active
Exact Mass
Calculate m/z
370.181397
Formula
C19H30O5S
Abbrev
ST 19:1;O2;S
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

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

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

Admin

Created at
-
Updated at
8th Mar 2021