Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010321
Common Name-
Systematic Name5α-cholestan-3β,6α,8β,15α,24S-triol
Synonyms-
Exact Mass
452.3502 (neutral)    Calculate m/z:
FormulaC27H48O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:0;O5
PubChem CID52931333
InChIKeySOWQHVUKEGVMMG-YESSVQNESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3/t16-,17+,18-,19?,20+,21+,22+,23-,24-,25+,26-,27+/m1/s1
Click to highlight InChI
SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](O)C(C)C)C[C@H](O)[C@@]4([H])[C@]3(O)C[C@H](O)C2C[C@@H](O)C1
Click to highlight SMILES
StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
470.17Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP4.93Molar
Refractivity
127.27