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Entry
CA00614                                                            

Classification
Carotenoid Name
Tilefishxanthin I
IUPAC name beta,epsilon-Carotene-3,2'-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-24-36-34(6)27-35(41)28-39(36,7)8)15-11-12-16-30(2)18-14-20-32(4)22-25-37-33(5)23-26-38(42)40(37,9)10/h11-25,35,37-38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
CFZGOCBDHAWONT-JKDVTNQHSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCC(C1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C
XLogP
10.595
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.306
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Branchiostegus japonicus  - Bony fish: horsehead tilefish
References

CAS
70858-55-8
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