Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00101   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00101                                                            

Classification
Carotenoid Name
3,4-Dehydrorhodopin glucoside
IUPAC name 1-beta-D-Glucopyranosyloxy-3,4-didehydro-1,2-dihydro-psi,psi-carotene
Formula
C46H66O6
Molecular Weight 
714.988 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: CA01058, CA00239, CA00214, CA00360, CA00361
  • InChI
    InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-21,23-31,41-45,47-50H,13,22,32-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
    InChIKey
    QSAWSYZDZFHUNP-YPULEXTCSA-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=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
    12.256
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.051
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms
    Rhodospirillum rubrum  - Alphaproteobacteria: phototrophic purple bacteria
    References

    CAS
    162441-88-5
    Links to other DB
    KNApSAcK: C00022853
    LipidBank: VCA1188

       Search other references with Google Scholar