Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00385   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00385                                                            

Classification
Carotenoid Name
Thermocryptoxanthin-13;
Cryptoxanthin glucoside ester
IUPAC name (3R)-3-[(6-O-10-Methylundecanoyl-b-D-glucopyranosyl)oxy]-beta,beta-carotene
Formula
C59H90O7
Molecular Weight 
911.31 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/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52-,54-,55+,56-,57-/m1/s1
InChIKey
JEEGARLDXJKPPW-FUHUBYOFSA-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)CCCC2(C)C)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C
XLogP
17.734
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.237
Number of heavy atoms
66
TPSA
(Topological Polar Surface Area) 
105.450 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
    173355-95-8
    Links to other DB
    KEGG COMPOUND: C15954

       Search other references with Google Scholar