Structure database (LMSD)

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LM IDLMST04030034
Common Name-
Systematic Name5β-Cholestane-3α,7α,12α,24-tetrol
Synonyms-
Exact Mass
436.3553 (neutral)    Calculate m/z:
FormulaC27H48O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0344
PubChem CID5284209
CHEBI ID48728
InChIKeyDOMPIYLJQFTRGI-HTIJMCESSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(
4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,2
0+,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(C)C)CC[C@@]
4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
461.38Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.53Molar
Refractivity
125.29