Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070276
Common NameLycoxanthin
Systematic Name-
Synonyms-
Exact Mass
552.4331 (neutral)    Calculate m/z:
FormulaC40H56O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5281245
KEGG IDC08603
CHEBI ID6602
InChIKeyIFTRFNLCKUZSNG-SFEKFZNLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-3
5(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,
41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-
24+,37-25+,38-26+,39-29+,40-31+
SMILESC(/C)(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/C)\C=C\C=C(/
C)\CC/C=C(\C)/CO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
675.03Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP12.20Molar
Refractivity
187.47