Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0105020001
Common NameManoalide (W)
Systematic Name-
Synonyms-
Exact Mass
416.2563 (neutral)    Calculate m/z:
FormulaC25H36O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC25 isoprenoids (sesterterpenes) [PR0105]
Class Level 4Cyclohexane sesterterpenoids [PR010502]
PubChem CID5283542
InChIKeyFGJIDQWRRLDGDB-KREAIKSFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(1
8)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16
-7+/t21-,23-,24?/m1/s1
SMILESC1[C@](C)(C)C(CC/C(/C)=C/CCC2=CC[C@H](C3=CC(=O)OC3O)O[C@H]2O)=C(C)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
434.73Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.71Molar
Refractivity
117.85