Structure database (LMSD)

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LM IDLMST04030164
Common Name3α,7α,12α-trihydroxy-5β-cholestan-26-al
Systematic Name3α,7α,12α-trihydroxy-5β-cholestan-26-al
Synonyms(3α,5β,7α,12α)-3,7,12-trihydroxycholestan-26-al; 3,7,12-trihydroxycholestan-
26-al; 3α,7α,12α-Trihydroxy-5β-cholestan-26-al; 3α,7α,12α-trihydroxy-5β-
cholestan-26-al
Exact Mass
434.3396 (neutral)    Calculate m/z:
FormulaC27H46O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
PubChem CID439479
KEGG IDC01301
HMDB IDHMDB0003533
CHEBI ID16466
InChIKeyUSFJGINJGUIFSY-XZULNKEGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(
3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,2
0-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILESC1[C@H](O)CC[C@]2(C)[C@]3(C[C@H](O)[C@@]4([C@](CC[C@@]4([H])[C@]3([H])[C@H](O)C[
C@]12[H])([C@H](C)CCCC(C)C=O)[H])C)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
458.74Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.45Molar
Refractivity
123.78