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Entry
CA00546                                                            

Classification
Carotenoid Name
Loniceraxanthin
IUPAC name 5-Hydroxy-4',5'-didehydro-4,5-dihydro-4,5'-retro-beta,beta-carotene-3,3'-dione
Formula
C40H52O3
Molecular Weight 
580.816 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C40H52O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-25,43H,26-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,36-23-,37-24+
InChIKey
PJXHCRLUGLXAPA-CPQWCQCSSA-N
Canonical SMILES
C/C(=C\C=C\C(=C\C=C/1\C(=CC(=O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/1\C(C)(C)CC(=O)CC1(C)O)/C)/C
XLogP
9.010
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms
Lonicera webbiana  - Land plant: Webb's Honeysuckle
Lonicera ruprechtiana  - Land plant
References

CAS
52073-89-9
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