Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030040
Common Name-
Systematic Name5β-Cholestane-3α,7α,12α,24,26,27-hexol
Synonyms-
Exact Mass
468.3451 (neutral)    Calculate m/z:
FormulaC27H48O6
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0353
PubChem CID5284214
InChIKeyDIPHJTHZUWDJIK-SWGMEOGHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,
20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-
,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(CO)CO)CC[C@
@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
478.96Topological Polar
Surface Area
121.38Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
6
 logP4.04Molar
Refractivity
129.10