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Entry
CA00218                                                            

Classification
Carotenoid Name
Bacteriorubixanthin
IUPAC name (3R)-1'-Methoxy-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3-ol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-38-36(6)29-37(41)30-39(38,7)8/h11-27,37,41-42H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-/m1/s1
InChIKey
FOUGFFVPRFFMLC-RDUJPLMQSA-N
Canonical SMILES
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)C
XLogP
11.353
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Erythrobacter longus (Ref.364) - Alphaproteobacteria: marine anoxygenic phototroph with BChl a
Erythrobacter sp.  - 
References
  • Ref.364 : S. Takaichi, K. Shimada, and J. Ishidsu, Arch Microbiol.(1990) 153:118-122, "Carotenoids from the aerobic photosynthetic bacterium, Erythrobacter longus: β-Carotene and its hydroxyl derivatives".
  • CAS
    119188-86-2
    Links to other DB
    KNApSAcK: C00022876
    LipidBank: VCA1062
    ProCarDB: C0320

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