Structure database (LMSD)

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LM IDLMPR01070264
Common NameCanthaxanthin (W)
Systematic Name-
Synonyms-
Exact Mass
564.3967 (neutral)    Calculate m/z:
FormulaC40H52O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5281227
KEGG IDC08583
HMDB IDHMDB0003154
CHEBI ID3362
InChIKeyFDSDTBUPSURDBL-DKLMTRRASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
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SMILES
C1(/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)C(CCC2(C)C)=O)=C(C)C(CCC1(C)C)=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
659.10Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP10.96Molar
Refractivity
182.17