Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070060
Common NameEchinenone/ (Myxoxanthin)
Systematic Name-
Synonyms-
Exact Mass
550.4175 (neutral)    Calculate m/z:
FormulaC40H54O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0058
PubChem CID5281236
InChIKeyQXNWZXMBUKUYMD-QQGJMDNJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-1
7-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15
,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-2
1+
SMILESC1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C
)=C(C)C(=O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
652.95Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP11.78Molar
Refractivity
181.78