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Entry
CA00930                                                            

Classification
Carotenoid Name
C.p.460
IUPAC name (2R,2'R)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-1',2'-dihydro-beta,psi-caroten-1'-ol
Formula
C50H74O2
Molecular Weight 
707.092 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA00969, CA01194, CA00940
  • InChI
    InChI=1S/C50H74O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-27,29-30,36,46-47,51-52H,28,31-35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m0/s1
    InChIKey
    UOGZNTWAFCMEMT-CRMHKKGUSA-N
    Canonical SMILES
    OC/C(=C/C[C@H]1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CC[C@@H](C(O)(C)C)CC=C(C)C)\C)\C)\C)/C)/C)C)/C
    XLogP
    15.192
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.048
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Curtobacterium flaccumfaciens poinsettiae (Ref.224) - Actinobacteria
    References
  • Ref.224 : Haberli, Adrian; Bircher, Christof; Pfander, Hanspeter, Helvetica Chimica Acta (2000), 83(2), 328-335., "Isolation of a new carotenoid and two new carotenoid glycosides from Curtobacterium flaccumfaciens pvar poinsettiae".
  • CAS
    267008-23-1
    Links to other DB
    KNApSAcK: C00023085

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