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Entry
CA00555                                                            

Classification
Carotenoid Name
Wabbiaxanthin
IUPAC name 5,5'-Dihydroxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-dione
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-24,35-36,43-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
UQPJAOBKQRHNHL-DKLMTRRASA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(C)(C)CC(=O)CC1(C)O)/C)/C)/C=C/C=C(/C=C/C1C(C)(C)CC(=O)CC1(C)O)\C
XLogP
9.270
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.300
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
74.600 Å2
Source organisms
Lonicera webbiana  - Land plant: Webb's Honeysuckle
Lonicera ruprechtiana  - Land plant
References

CAS
52073-90-2
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