Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030004
Common Name-
Systematic Name5β-Cholestane-2β,3α,7α,12α,26-pentol
Synonyms-
Exact Mass
452.3502 (neutral)    Calculate m/z:
FormulaC27H48O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0306
PubChem CID5284183
InChIKeyHULTZIXIJZAWNK-QNZXEWCPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(
3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3/t15?,16-,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)CCCC(C)CO)CC[C@@]4(
[H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
470.17Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP4.78Molar
Refractivity
127.20