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Entry
CA01007                                                            

Classification
Carotenoid Name
Methyl glucosyl-3,4-dehydro-apo-8'-lycopenoate
IUPAC name Methyl 1-glucosyloxy-3,4-didehydro-1,2-dihydro-8'-apo-psi-caroten-8'-oate
Formula
C37H52O8
Molecular Weight 
624.786 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA00796
  • InChI
    InChI=1S/C37H52O8/c1-26(15-9-10-16-27(2)21-13-23-30(5)35(42)43-8)17-11-18-28(3)19-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,26-15+,27-16+,28-18+,29-20+,30-23+/t31-,32-,33+,34-,36+/m1/s1
    InChIKey
    WBEFBIPYSADVHW-SVGLIZBYSA-N
    Canonical SMILES
    OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)OC)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    7.520
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.062
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    125.680 Å2
    Source organisms
    Halobacillus halophilus (Ref.390) - Firmicutes - Bacilli
    References
  • Ref.390 : Ayako Osawa1, Yoko Ishii, Nao Sasamura, Marie Morita, Saskia Kocher, Volker Muller, Gerhard Sandmann, and Kazutoshi Shindo, The Journal of Antibiotics (2010) 63, 291–295, "Hydroxy-3,4-dehydro-apo-8'-lycopene and methyl hydroxy-3,4-dehydro-apo-8'-lycopenoate, novel C30 carotenoids produced by a mutant of marine bacterium Halobacillus halophilus".
  • CAS
    -
    Links to other DB

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