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Entry
CA00291                                                            

Classification
Carotenoid Name
Tangeraxanthin
IUPAC name 3-Hydroxy-4,5'-retro-5'-apo-beta,psi-caroten-5'-one
Formula
C34H44O2
Molecular Weight 
484.692 g/mol
Structure   
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/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9+,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22+,33-23-
InChIKey
KQBKJSVYIBRYNQ-QASXPWMMSA-N
Canonical SMILES
C/C(=C\C=C\C(=C\C=C/1\C(=CC(CC1(C)C)O)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/C(=O)C)/C)/C
XLogP
9.406
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.075
Number of heavy atoms
36
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Citrus reticulata (Citrus reticulata) - Land plant: mandarin orange, tangerine
References

CAS
1463442-20-7
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