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Entry
CA00659                                                            

Classification
Carotenoid Name
Tilefishxanthin II
IUPAC name 3,2'-Dihydroxy-beta,epsilon-caroten-4-one
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-24-34-32(5)23-26-37(42)40(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-25-35-33(6)38(43)36(41)27-39(35,7)8/h11-25,34,36-37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
CXPJRGGSXNMZEX-ZFWOKMFMSA-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)C(=O)C(CC1(C)C)O)\C
XLogP
10.161
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Branchiostegus japonicus  - Bony fish: horsehead tilefish
References

CAS
70858-56-9
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