Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070016
Common NameAdonixanthin/ 4-Ketozeaxanthin
Systematic Name-
Synonyms-
Exact Mass
582.4073 (neutral)    Calculate m/z:
FormulaC40H54O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0014
PubChem CID16061189
InChIKeyYECXHLPYMXGEBI-ZNQVSPAOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-
12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41
-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-
20+/t34-,37+/m1/s1
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)C[C@@H](O
)CC2(C)C)=C(C)C(=O)[C@H]1O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
670.53Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP10.30Molar
Refractivity
185.59