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Entry
CA00252                                                            

Classification
Carotenoid Name
Ternstroemiaxanthin
IUPAC name 3-Hydroxy-beta,psi-caroten-18'-al
Formula
C40H54O2
Molecular Weight 
566.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-
InChIKey
MLUKPOIWSTVUNY-GOVLNQEPSA-N
Canonical SMILES
O=C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CC(CC1(C)C)O)/C)/C)\C)\C)/CCC=C(C)C
XLogP
11.201
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.062
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms

References

CAS
52789-63-6
Links to other DB
KNApSAcK: C00022960

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