Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01100002
Common Namecycloartanol
Systematic Name9β,19-cyclo-lanostan-3β-ol
Synonyms-
Exact Mass
428.4018 (neutral)    Calculate m/z:
FormulaC30H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCycloartanols and derivatives [ST0110]
AbbrevST 30:1;O
LIPIDBANK IDSST9083
PubChem CID12760132
HMDB IDHMDB0035969
InChIKeyYABASAWVVRQMEU-YBXTVTTCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
Click to highlight InChI
SMILES
C1C[C@@]23C[C@]42CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3([H])[C@]2(C)CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]12C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
474.55Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.54Molar
Refractivity
131.26