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Entry
CA00387                                                            

Classification
Carotenoid Name
Thermocryptoxanthin-15;
Cryptoxanthin glucoside ester
IUPAC name (3R)-3-[(6-O-12-Methyltridecanoyl-b-D-glucopyranosyl)oxy]-beta,beta-carotene
Formula
C61H94O7
Molecular Weight 
939.362 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/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54-,56-,57+,58-,59-/m1/s1
InChIKey
RDUYXVUZPBWYNT-RXOYWAAPSA-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)CCCC2(C)C)\C)\C)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O)O)C
XLogP
18.872
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.228
Number of heavy atoms
68
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
    173355-96-9
    Links to other DB
    KEGG COMPOUND: C15955

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