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Entry
CA00688                                                            

Classification
Carotenoid Name
Tunaxanthin J;
Chiriquixanthin;
Chiriquixanthin B
IUPAC name (3S,6R,3'S,6'R)-epsilon,epsilon-Carotene-3,3'-diol
Formula
C40H56O2
Molecular Weight 
568.848 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/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37+,38+/m1/s1
InChIKey
BIPAHAFBQLWRMC-JDTCNTSWSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=C[C@H](CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C
XLogP
12.002
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
Sebastes flavidus (Ref.445) - Bony fish: yellowtail rockfish
References
  • Ref.445 : Ikuno, Yoshihiro; Shimizu, Minoru; Koshino, Yasuyo; Maoka, Takashi; Matsuno, Takao, Nippon Suisan Gakkaishi¬†(1985),¬†51(12),¬†2033-5., "Comparative biochemical studies of carotenoids in fishes - XXVII. Stereochemical investigation of carotenoids from yellow-tail rockfish Sebastes flavidus".
  • CAS
    63597-83-1
    Links to other DB
    KNApSAcK: C00022884
    LipidBank: VCA0036

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