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Entry
CA00391                                                            

Classification
Carotenoid Name
Thermobiszeaxanthin-13-13;
Zeaxanthin diglucoside diester
IUPAC name (3R,3'R)-3,3'-Di[(6-O-11-methyldodecanoyl-b-D-glucopyranosyl)oxy]-beta,beta-carotene
Formula
C78H124O14
Molecular Weight 
1285.772 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65-,66-,69-,70-,71+,72+,73-,74-,75-,76-/m1/s1
InChIKey
VONGOBDGENIJJS-HYFVKYNWSA-N
Canonical SMILES
CC(CCCCCCCCCC(=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)CCCCCCCCCC(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
20.734
Hydrogen Bond donors
(Lipinski's definition)
6
Hydrogen Bond Acceptors
(Lipinski's definition)
14
LipinskiFailures
4
Complexity of molecule
0.204
Number of heavy atoms
92
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
    165525-71-3
    Links to other DB
    KEGG COMPOUND: C15984
    LipidBank: VCA1028
    ProCarDB: C0863

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