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Entry
CA00128                                                            

Classification
Carotenoid Name
3,4-Dehydrorhodopin glucoside ester
IUPAC name 1-(6-O-Acyl-beta-D-glucopyranosyloxy)-3,4-didehydro-1,2-dihydro-psi,psi-carotene
Formula
C50H72O7
Molecular Weight 
785.076 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00244, CA00456
  • InChI
    InChI=1S/C50H72O7/c1-12-21-45(51)55-36-44-46(52)47(53)48(54)49(56-44)57-50(10,11)35-20-34-43(9)33-19-32-42(8)30-17-27-39(5)24-14-13-23-38(4)26-16-29-41(7)31-18-28-40(6)25-15-22-37(2)3/h13-14,16-20,22-24,26-34,44,46-49,52-54H,12,15,21,25,35-36H2,1-11H3/b14-13+,26-16+,27-17+,31-18+,32-19+,34-20+,38-23+,39-24+,40-28+,41-29+,42-30+,43-33+/t44-,46-,47+,48-,49+/m1/s1
    InChIKey
    SOJPSAAQYLMNHS-UORBKLNWSA-N
    Canonical SMILES
    CCCC(=O)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=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    13.389
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.047
    Number of heavy atoms
    57
    TPSA
    (Topological Polar Surface Area) 
    105.450 Å2
    Source organisms
    Myxococcus sp. MY-18 (Ref.363) - Deltaproteobacteria: fruiting gliding myxobacterium isoloated from Lake Sediment
    References
  • Ref.363 : S. Takaichi, H. Yazawa, and Yoko Yamamoto, Biosci.Biotech.Biochem., 59 (3),464-468,1995, "Carotenoidsof the Fruiting Gliding Myxobacterium, Myxococeus sp. MY-18, Isolated from Lake Sediment: Accumulation of Phyteene and Keto-myxocoxanthin Glucoside Ester".
  • CAS
    -
    Links to other DB
    LipidBank: VCA1189

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