Structure Database (LMSD)

Common Name
24S-hydroxycholesterol 3-sulfate, 24-D-glucuronide
Systematic Name
(24S)-cholest-5-en-3β,24-diol 3-sulfate 24-D-glucuronide
Synonyms
LM ID
LMST05010068
Status
Active
Exact Mass
Calculate m/z
658.338687
Formula
C33H54O11S
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Sulfates [ST0502]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
RMEKFAACNREZBO-VECYOLTKSA-N
InChi (Click to copy)
InChI=1S/C33H54O11S/c1-17(2)25(42-31-28(36)26(34)27(35)29(43-31)30(37)38)11-6-18(3)22-9-10-23-21-8-7-19-16-20(44-45(39,40)41)12-14-32(19,4)24(21)13-15-33(22,23)5/h7,17-18,20-29,31,34-36H,6,8-16H2,1-5H3,(H,37,38)(H,39,40,41)/t18-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1
SMILES (Click to copy)
[C@]12([C@]([H])(CC[C@]3(C)[C@@]([H])([C@@H](CC[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C(C)C)C)CC[C@@]13[H])[C@@]1(C)CC[C@@H](CC1=CC2)OS(O)(=O)=O)[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
High levels of (24S)-24-hydroxycholesterol 3-sulfate, 24-glucuronide in the serum and urine of children with severe cholestatic liver disease.,
J Lipid Res, 1997
Pubmed ID: 9186910

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 627.58
Topological Polar Surface Area 182.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 7.36
Molar Refractivity 167.53

Admin

Created at
12th Mar 2021
Updated at
17th Mar 2021