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Entry
CA00454                                                            

Classification
Carotenoid Name
Pittosporumxanthin C1
IUPAC name (11',12')-Addition product of (3S,5R,6R,3'S,5'R,6'S)-5',6'-Epoxy-6,7-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol and alpha-tocopherol
Formula
C69H104O6
Molecular Weight 
1029.522 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
6, 3, and 2 (11 in total)
Number of
conjugated multiple bonds 
6, 3, and 2 (11 in total)
Isomers 
  • Constitutional isomer: CA00433, CA00450, CA00451, CA00452, CA00453, CA00432, CA00455
  • InChI
    InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-66(15)38-36-58-59-41-55(40-51(7)35-39-69-65(13,14)43-57(71)45-68(69,17)75-69)61(73-62(59)53(9)54(10)63(58)74-66)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-60-64(11,12)42-56(70)44-67(60,16)72/h18-19,22,25,27,30,32-33,35,39-40,46,48-49,55-57,61,70-72H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,39-35+,47-25+,50-30+,51-40-,52-32+/t34?,48-,49-,55+,56+,57+,61-,66-,67-,68-,69+/m1/s1
    InChIKey
    VRWPVBPKEBIXMP-WQSYGDABSA-N
    Canonical SMILES
    C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c1c2C[C@H](/C=C(\C=C\[C@]23O[C@]3(C)C[C@H](CC2(C)C)O)/C)[C@H](O1)/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C)\C)/C)C)CCC[C@@H](CCCC(C)C)C
    XLogP
    19.882
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.240
    Number of heavy atoms
    75
    TPSA
    (Topological Polar Surface Area) 
    91.680 Å2
    Source organisms
    Pittosporum tobira (Ref.279) - Land plant
    References
  • Ref.279 : T. Maoka, N. Akimoto, Y. Kuroda, K. Hashimoto, and Y.Fujiwara, J. Nat. Prod., 2008, 71 (4), pp 622–627, DOI: 10.1021/np070650h, "Pittosporumxanthins, Cycloaddition Products of Carotenoids with α-Tocopherol from Seeds of Pittosporum tobira".
  • CAS
    174232-46-3
    Links to other DB

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