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Entry
CA00433                                                            

Classification
Carotenoid Name
Pittosporumxanthin A
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   
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: CA00450, CA00451, CA00452, 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-CJUPCUSKSA-N
    Canonical SMILES
    CC(CCC[C@]1(C)CCc2c(O1)c(C)c(c1c2CC(/C=C(\C=C\[C@]23O[C@]3(C)C[C@H](CC2(C)C)O)/C)C(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.278) - Land plant
    References
  • Ref.278 : Y Fujiwara, T Maoka, Tetrahedron Letters, 2001, Volume 42, Issue 14, 2 April 2001, Pages 2693–2696, "Structure of pittosporumxanthins A1 and A2, novel C69 carotenoids from the seeds of Pittosporum tobira".
  • CAS
    -
    Links to other DB

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