Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070006
Common NameHalocynthiaxanthin
Systematic Name-
Synonyms-
Exact Mass
598.4022 (neutral)    Calculate m/z:
FormulaC40H54O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0004
PubChem CID11966451
InChIKeyCNOIXMULOQWVGR-ABUIXNMTSA-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)24-37(35,6)7)15-11-
12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33
-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-
,34+,39-,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@
@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings3Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
669.60Topological Polar
Surface Area
70.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP9.75Molar
Refractivity
184.86