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Entry
CA00602                                                            

Classification
Carotenoid Name
(13'Z,3R,3'R,6'R)-Lutein;
Neolutein A'
IUPAC name (3R,3'R,6'R,13'Z)-beta,epsilon-Carotene-3,3'-diol
Formula
C41H58O2
Molecular Weight 
582.874 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C41H58O2/c1-30(18-13-20-32(3)22-15-23-38-34(5)26-36(42)28-40(38,7)8)16-11-12-17-31(2)19-14-21-33(4)24-25-39-35(6)27-37(43)29-41(39,9)10/h11-15,17-26,36-38,42-43H,16,27-29H2,1-10H3/b12-11+,19-14+,20-13+,23-15+,25-24+,30-18-,31-17+,32-22+,33-21+/t36-,37+,38-/m0/s1
InChIKey
OJEVEZHRGJPFHO-FNNJUVEOSA-N
Canonical SMILES
C/C(=C/C=C/C(=C/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C
XLogP
11.639
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.307
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Elaeis spp. (Ref.431) - Land plant: palm oil
References
  • Ref.431 : R. F. Hunter and R. M. Krakenberger, Biochem Jv.40(4); 1946PMC1258385, "Palm-oil carotenoids".
  • CAS
    79464-33-8
    Links to other DB

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