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Entry
CA00393                                                            

Classification
Carotenoid Name
Thermobiszeaxanthin-15-15;
Zeaxanthin diglucoside diester
IUPAC name (3R,3'R)-3,3'-Di[(6-O-13-methyltetradecanoyl-b-D-glucopyranosyl)oxy]-beta,beta-carotene
Formula
C82H132O14
Molecular Weight 
1341.876 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69-,70-,73-,74-,75+,76+,77-,78-,79-,80-/m1/s1
InChIKey
VVKAQZYKDOWNFD-PSXCMIFPSA-N
Canonical SMILES
CC(CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O[C@@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C
XLogP
23.010
Hydrogen Bond donors
(Lipinski's definition)
6
Hydrogen Bond Acceptors
(Lipinski's definition)
14
LipinskiFailures
4
Complexity of molecule
0.193
Number of heavy atoms
96
TPSA
(Topological Polar Surface Area) 
210.900 Å2
Source organisms
Thermus thermophilus (Ref.435) - Deinococcus-Thermus: Thermophilic bacterium
References
  • Ref.435 : Yokoyama A, Shizuri Y, Hoshino T, Sandmann G., Arch Microbiol. 1996 May 22;165(5):342-5., "Thermocryptoxanthins: novel intermediates in the carotenoid biosynthetic pathway of Thermus thermophilus".
  • CAS
    165525-73-5
    Links to other DB
    KEGG COMPOUND: C15984
    LipidBank: VCA1030
    ProCarDB: C0865

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