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Entry
CA00960                                                            

Classification
Carotenoid Name
Myxol 2'-dimethyl hexoside;
Myxoxanthophyll
IUPAC name (3R,2'S)-2'-(alpha-L-dimethyl-Hexosyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1'-diol
Formula
C48H70O8
Molecular Weight 
775.04 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/C48H70O8/c1-33(18-13-14-19-34(2)21-16-24-36(4)26-28-40-38(6)30-39(50)31-47(40,7)8)20-15-22-35(3)23-17-25-37(5)27-29-42(48(9,10)52)56-46-45(54-12)43(51)44(53-11)41(32-49)55-46/h13-29,39,41-46,49-52H,30-32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,33-18+,34-19+,35-22+,36-24+,37-25+/t39-,41-,42+,43+,44-,45+,46+/m1/s1
InChIKey
NQTGMGXZDSLKBZ-XDTUAQDLSA-N
Canonical SMILES
CO[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OC)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
9.021
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.286
Number of heavy atoms
56
TPSA
(Topological Polar Surface Area) 
117.840 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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