Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030106
Common Name-
Systematic Name7α,25-Dihydroxy-5β-cholestan-3-one
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:1;O3
LIPIDBANK IDBBA0432
PubChem CID5284266
InChIKeyRZGBUYPXUNUTNL-PJRINEHDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-18,20-24,29-30H,6-16H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,26+,27-/m1/s1
Click to highlight InChI
SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])CC(=O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.34Molar
Refractivity
121.95