Structure database (LMSD)
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  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
KEGG IDC08592
CHEBI ID4746
InChIKeyQXNWZXMBUKUYMD-QQGJMDNJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(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+,33-21+
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SMILES
C1C(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
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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