Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030005
Common NameArapaimol-B
Systematic Name5β-Cholestane-2β,3α,7α,12α,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 IDBBA0307
PubChem CID5284184
InChIKeyMHKBMAGLFQUWNK-WFCMISQWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O6/c1-15(5-4-6-16(13-28)14-29)18-7-8-19-25-20(11-24(33)27(18,19)3)26(2)12-23(32)21(30)9-17(26)10-22(25)31/h15-25,28-33H,4-14H2,1-3H3/t15-,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])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(CO)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)[C@H]1O
Click to highlight SMILES
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
 logP4.04Molar
Refractivity
129.10