Structure database (LMSD)

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LM IDLMST04030006
Common Name5α-Dermophol
Systematic Name5α-Cholestane-3α,7α,12α,25,26,27-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 IDBBA0308
PubChem CID5284185
InChIKeyHPLSPEXKVCTFLL-WBDPMGSVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,2
0)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17-,18-
,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(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
 logP4.19Molar
Refractivity
129.17