Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00383   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00383                                                            

Classification
Carotenoid Name
Thermocryptoxanthin-11;
Cryptoxanthin glucoside ester
IUPAC name (3R)-3-[(6-O-8-Methylnonanoyl-b-D-glucopyranosyl)oxy]-beta,beta-carotene
Formula
C57H86O7
Molecular Weight 
883.258 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/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50-,52-,53+,54-,55-/m1/s1
InChIKey
AOPPEYCPJLSBEA-XLNWUHDTSA-N
Canonical SMILES
CC(CCCCCCCC(=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
16.596
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.247
Number of heavy atoms
64
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
    173355-94-7
    Links to other DB
    KEGG COMPOUND: C15952

       Search other references with Google Scholar