Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010052
Common Name5α,6β-dihydroxycholestanol
Systematic Namecholestane-3β,5α,6β-triol
Synonyms-
Exact Mass
420.3603 (neutral)    Calculate m/z:
FormulaC27H48O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
LIPIDBANK IDSST9037
PubChem CID91498
KEGG IDC05425
HMDB IDHMDB0003990
CHEBI ID28082
CAYMAN ID25538
InChIKeyYMMFNKXZULYSOQ-RUXQDQFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14
-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,
23+,24-,25-,26-,27+/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]
3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
452.59Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.41Molar
Refractivity
123.46