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Entry
CA00956                                                            

Classification
Carotenoid Name
Myxol 2'-dimethyl fucoside;
Myxoxanthophyll
IUPAC name (3R,2'S)-2'-(alpha-L-dimethyl-Fucosyl)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1'-diol
Formula
C48H70O7
Molecular Weight 
759.04 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/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42-,43+,44+,45-,46-/m0/s1
InChIKey
YNIWMLHSONPLJN-DKXBYFALSA-N
Canonical SMILES
CO[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)OC)C)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
10.153
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.288
Number of heavy atoms
55
TPSA
(Topological Polar Surface Area) 
97.610 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
    361383-30-4
    Links to other DB
    KEGG COMPOUND: C15937
    ProCarDB: C1814

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