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Entry
CA00392                                                            

Classification
Carotenoid Name
Thermobiszeaxanthin-13-15;
Zeaxanthin diglucoside diester
IUPAC name (3R,3'R)-3-[(6-O-13-Methyltetradecanoyl-b-D-glucopyranosyl)oxy]-3'-[(6-O-11-methyldodecanoyl-b-D-gluycopyranosyl)oxy]-beta,beta-carotene
Formula
C80H128O14
Molecular Weight 
1313.824 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/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67-,68-,71-,72-,73+,74+,75-,76-,77-,78-/m1/s1
InChIKey
NNYPEIWREFPFHY-DRVVJPBLSA-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)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
21.872
Hydrogen Bond donors
(Lipinski's definition)
6
Hydrogen Bond Acceptors
(Lipinski's definition)
14
LipinskiFailures
4
Complexity of molecule
0.198
Number of heavy atoms
94
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
    165525-72-4
    Links to other DB
    KEGG COMPOUND: C15984
    LipidBank: VCA1029
    ProCarDB: C0864

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