Structure Database (LMSD)

Common Name
26-hydroxycholesterol 3-sulfate
Systematic Name
26-hydroxycholest-5-en-3β-yl sulfate
Synonyms
LM ID
LMST05020013
Status
Active
Exact Mass
Calculate m/z
482.306597
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)
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
PubChem CID

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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