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Entry
CA00452                                                            

Classification
Carotenoid Name
Pittosporumxanthin A3
IUPAC name (11',12')-Addition product of (3S,5R,6S,3'S,5'R,6'S)-5,6:5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-triol and alpha-tocopherol
Formula
C69H104O6
Molecular Weight 
1029.522 g/mol
Structure      Search similar carotenoids

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, CA00453, CA00432, CA00454, CA00455
  • InChI
    InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30-,51-40-,52-32-/t48?,49?,55-,56-,57+,60+,65+,66+,67-,68-,69+/m0/s1
    InChIKey
    QDELACDYEWPQLV-IZGNKROGSA-N
    Canonical SMILES
    CC(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/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)/C)/C)C)CCCC(CCCC(C)C)C
    XLogP
    18.527
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.246
    Number of heavy atoms
    75
    TPSA
    (Topological Polar Surface Area) 
    83.980 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
    174390-05-7
    Links to other DB

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