CHOLESTERYL SULFATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII KU576NT9O9
EPA CompTox DTXSID401016822

Structure

InChI Key BHYOQNUELFTYRT-DPAQBDIFSA-N
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O;[Na+].CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S]([O-])(=O)=O
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46O4S1
Molecular Weight 466.31
AlogP 7.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 63.6
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 1256-86-6
NORMAN SUSDAT
FDA SRS KU576NT9O9
CONTENTS