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Entry
CA00469                                                            

Classification
Carotenoid Name
Eschscholtzxanthone
IUPAC name (3'S)-3'-Hydroxy-4',5'-didehydro-4,5'-retro-beta,beta-caroten-3-one
Formula
C40H52O2
Molecular Weight 
564.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C40H52O2/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/h11-26,35,41H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-/m1/s1
InChIKey
GDALYDGIVMUXTI-IKRKJKCSSA-N
Canonical SMILES
C/C(=C\C=C\C(=C\C=C/1\C(=C[C@H](CC1(C)C)O)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=CC(=O)CC1(C)C)C)/C)/C
XLogP
11.039
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.319
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms

References

CAS
3484-59-1
Links to other DB
KNApSAcK: C00023043
LipidBank: VCA0042

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