Structure Database (LMSD)

H H OH O O S O H H
Common Name
cholesterol sulfate
Systematic Name
cholest-5-en-3β-yl hydrogen sulfate
Synonyms
  • CHOLEST-5-EN-3-YL HYDROGEN SULFATE
  • cholesterol sulfate
  • cholesteryl sulfate
LM ID
LMST05020016
Formula
C27H46O4S
Exact Mass
Calculate m/z
466.311682
Sum Composition
ST 27:1;O;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)
BHYOQNUELFTYRT-DPAQBDIFSA-N
InChi (Click to copy)
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,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(C)C)C)CC[C@]13[H]

References

Other Databases

KEGG ID
C18043
HMDB ID
HMDB0000653
CHEBI ID
41321
PubChem CID
65076
PDB ID
C3S
GuidePharm ID
2738

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 477.25
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 8.75
Molar Refractivity 129.89

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Updated at
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