Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
466.311682
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
HMDB ID
CHEBI ID
PubChem CID

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

Admin

Created at
-
Updated at
-