Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030029
Common Name-
Systematic Name3α,12α,25-Trihydroxy-5β-cholestan-7-one
Synonyms-
Exact Mass
434.3396 (neutral)    Calculate m/z:
FormulaC27H46O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0337
PubChem CID5284204
InChIKeyCEGKKENOGCRSLA-CPOXXCQMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(
4)12-10-18(28)13-17(26)14-22(24)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17+,
18-,19-,20+,21+,23+,24+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]
4([H])[C@]3([H])C(=O)C[C@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
458.74Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.59Molar
Refractivity
123.85