Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030001
Common Name-
Systematic Name3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid
Synonyms3α,7α,12α-trihydroxy-5β-cholestanoic acid; 3α,7α,12α-trihydroxy-5β-
cholestanoate
Exact Mass
450.3345 (neutral)    Calculate m/z:
FormulaC27H46O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0368
PubChem CID122312
KEGG IDC04722
HMDB IDHMDB0000601
CHEBI ID18402
InChIKeyCNWPIIOQKZNXBB-VCVMUKOKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)
26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,
16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([
H])([C@@](C)([H])CCCC(C)C(=O)O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
467.53Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.33Molar
Refractivity
125.35