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Entry
CA00600                                                            

Classification
Carotenoid Name
3',6'-Diepilutein;
Lutein D
IUPAC name (3R,3'S,6'S)-beta,epsilon-Carotene-3,3'-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=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/h11-25,35-37,41-42H,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-/m1/s1
InChIKey
KBPHJBAIARWVSC-GYCOYQKKSA-N
Canonical SMILES
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)/C=C/C=C(/C=C/[C@@H]1C(=C[C@H](CC1(C)C)O)C)\C
XLogP
11.283
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.306
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms

References

CAS
89673-72-3
Links to other DB
KNApSAcK: C00022873
LipidBank: VCA0029

   Search other references with Google Scholar