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Entry
CA00431                                                            

Classification
Carotenoid Name
Pittosporumxanthin B
IUPAC name (11,12)-Addition product of (3S,5R,6S,3'R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol and alpha-tocopherol
Formula
C69H104O5
Molecular Weight 
1013.522 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7, 3, and 2 (12 in total)
Number of
conjugated multiple bonds 
7, 3, and 2 (12 in total)
Isomers 
  • Constitutional isomer: CA00458, CA00449
  • InChI
    InChI=1S/C69H104O5/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-67(16)38-36-59-60-42-56(40-51(7)35-39-69-66(14,15)44-58(71)45-68(69,17)74-69)62(72-63(60)54(10)55(11)64(59)73-67)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-61-53(9)41-57(70)43-65(61,12)13/h18-19,22,25,27,30,32-35,39-40,46,48-49,56-58,62,70-71H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,34-33+,39-35+,47-25+,50-30+,51-40-,52-32+/t48-,49-,56?,57-,58+,62?,67-,68-,69+/m1/s1
    InChIKey
    QTZBDYXGGHNDAL-OGCSCDQWSA-N
    Canonical SMILES
    C[C@@H](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/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)C)CCC[C@@H](CCCC(C)C)C
    XLogP
    19.327
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.242
    Number of heavy atoms
    74
    TPSA
    (Topological Polar Surface Area) 
    71.450 Å2
    Source organisms
    Pittosporum tobira  - Land plant
    References

    CAS
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    Links to other DB

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