Structure database (LMSD)

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LM IDLMST04030027
Common Nameω-Trichechol
Systematic Name5β-Cholestane-3α,6α,7β,25,26-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 IDBBA0335
PubChem CID5284202
InChIKeyWLAXYIXLDQTVJE-MWRZOGPESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O5/c1-16(6-5-11-25(2,32)15-28)18-7-8-19-22-20(10-13-26(18,19)3)27
(4)12-9-17(29)14-21(27)23(30)24(22)31/h16-24,28-32H,5-15H2,1-4H3/t16-,17-,18-,19
+,20+,21+,22+,23-,24-,25?,26-,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)CO)CC[C@@]4([H])
[C@]3([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)C1
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
 logP4.93Molar
Refractivity
127.27