Structure Database (LMSD)

Common Name
(20R,22R)-20,22-dihydroxycholesterol
Systematic Name
cholest-5-en-3β,20R,22R-triol
Synonyms
  • (20R,22R)-20,22-Dihydroxycholesterol
  • (22R)-20alpha,22-Dihydroxycholesterol
  • 20,22-Dihydroxycholesterol
  • 20R,22R-Dihydroxycholesterol
  • 20alpha,22beta-Dihydroxycholesterol
LM ID
LMST01010200
Status
Active
Exact Mass
Calculate m/z
418.344695
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)
ISBSSBGEYIBVTO-TYKWNDPBSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
SMILES (Click to copy)
[C@]12(C)CC[C@@]3([H])[C@@]([H])(CC=C4C[C@@H](O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@](O)(C)[C@H](O)CCC(C)C

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 449.95
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.33
Molar Refractivity 123.44

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Created at
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Updated at
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