Structure database (LMSD)

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LM IDLMST04030030
Common Name-
Systematic Name5β-Cholestane-3α,7α,12α,24,25,26-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 IDBBA0338
PubChem CID5284205
InChIKeyBUVRTWKYVCCTJS-XZDMGHEHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,1
9)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,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)CCC(O)C(O)(C)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 Bonds6
 van der Waals
Molecular Volume
478.96Topological Polar
Surface Area
121.38Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
6
 logP4.19Molar
Refractivity
129.17