Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070010
Common NameMytiloxanthin
Systematic Name-
Synonyms-
Exact Mass
598.4022 (neutral)    Calculate m/z:
FormulaC40H54O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0008
PubChem CID11365423
InChIKeyWSLGBPCJDUQFND-BBPSKTQQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-
12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33
-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,3
6-24-/t33-,34+,40+/m1/s1
SMILESC(/C#CC1=C(C)C[C@@H](O)CC1(C)C)(=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(\O)=C\C
(=O)[C@@]1(C[C@@H](O)CC1(C)C)C)\C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
679.32Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP9.71Molar
Refractivity
185.82