Structure Database (LMSD)

OH H H H O O O S OH H
Common Name
26-hydroxycholesterol 3-sulfate
Systematic Name
26-hydroxycholest-5-en-3β-yl sulfate
Synonyms
LM ID
LMST05020013
Formula
C27H46O5S
Exact Mass
Calculate m/z
482.306597
Sum Composition
ST 27:1;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]

String Representations

InChiKey (Click to copy)
QCSROMOVNFYJNF-CCDZVGGQSA-N
InChi (Click to copy)
InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1C[C@H](OS(O)(=O)=O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CCCC(CO)C)C)CC[C@]13[H]

References

Other Databases

CHEBI ID
35419
PubChem CID
6857542

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 486.04
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 8.01
Molar Refractivity 131.79

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Created at
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Updated at
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