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Entry
CA00959                                                            

Classification
Carotenoid Name
Myxol 2'-methyl hexoside;
Myxoxanthophyll
IUPAC name (3R,2'S)-2'-(alpha-L-methyl-Hexosyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1'-diol
Formula
C47H68O8
Molecular Weight 
761.014 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C47H68O8/c1-32(17-12-13-18-33(2)20-15-23-35(4)25-27-39-37(6)29-38(49)30-46(39,7)8)19-14-21-34(3)22-16-24-36(5)26-28-41(47(9,10)52)55-45-44(53-11)43(51)42(50)40(31-48)54-45/h12-28,38,40-45,48-52H,29-31H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t38-,40-,41+,42-,43+,44+,45+/m1/s1
InChIKey
OPGAPMWARLQMJO-NVGJCBQPSA-N
Canonical SMILES
CO[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)/C
XLogP
9.360
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.293
Number of heavy atoms
55
TPSA
(Topological Polar Surface Area) 
128.840 Å2
Source organisms
Synechocystis sp. PCC 6803 (Ref.247) - Cyanobacteria: freshwater cyanobacteria
References
  • Ref.247 : Hatem E. Mohamed, Allison M. L. van de Meene, Robert W. Roberson, and Wim F. J. Vermaas, JOURNAL OF BACTERIOLOGY, Oct. 2005, p. 6883–6892, "Myxoxanthophyll Is Required for Normal Cell Wall Structure and Thylakoid Organization in the Cyanobacterium Synechocystis sp. Strain PCC 6803".
  • CAS

    Links to other DB
    ProCarDB: C1814

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