Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070274
Common NameLutein (W)
Systematic Name-
Synonyms-
Exact Mass
568.4280 (neutral)    Calculate m/z:
FormulaC40H56O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5281243
KEGG IDC08601
HMDB IDHMDB03233
CHEBI ID28838
CAYMAN ID10010811
InChIKeyKBPHJBAIARWVSC-RGZFRNHPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-
12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42
H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
/t35-,36+,37-/m0/s1
SMILES[C@H]1(/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[C@H](O)CC1(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings2Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
664.38Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP10.98Molar
Refractivity
185.13