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Entry
CA00989                                                            

Classification
Carotenoid Name
Dihydroxylycopene diglucoside ester
IUPAC name 1-[(6-O-Acyl-beta-D-glucopyranosyl)oxy]-1'-beta-D-glucopyranosyloxy--1,2,1',2'-tetrahydro-psi,psi-carotene
Formula
C55H84O13
Molecular Weight 
953.222 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/C55H84O13/c1-12-45(57)64-36-44-47(59)49(61)51(63)53(66-44)68-55(10,11)34-20-32-42(7)30-18-28-40(5)26-16-24-38(3)22-14-13-21-37(2)23-15-25-39(4)27-17-29-41(6)31-19-33-54(8,9)67-52-50(62)48(60)46(58)43(35-56)65-52/h13-18,21-30,43-44,46-53,56,58-63H,12,19-20,31-36H2,1-11H3/b14-13+,23-15+,24-16+,27-17+,28-18+,37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,46-,47-,48+,49+,50-,51-,52+,53+/m1/s1
InChIKey
YQLYHOSTKBHJCE-XPFVCHRGSA-N
Canonical SMILES
OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(O[C@@H]2O[C@H](COC(=O)CC)[C@H]([C@@H]([C@H]2O)O)O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
10.718
Hydrogen Bond donors
(Lipinski's definition)
7
Hydrogen Bond Acceptors
(Lipinski's definition)
13
LipinskiFailures
4
Complexity of molecule
0.289
Number of heavy atoms
68
TPSA
(Topological Polar Surface Area) 
204.830 Å2
Source organisms
Halorhodospira abdelmalekii (Ref.326) - purple sulfur bacteria
Halorhodospira halochloris (Ref.326) - purple sulfur bacteria
References
  • Ref.326 : Shinichi Takaichi, Takashi Maoka, Satoshi Hanada, Johannes F. Imhoff, Archives of Microbiology, March 2001, Volume 175, Issue 3, pp 161-167, "Dihydroxylycopene diglucoside diesters: a novel class of carotenoids from the phototrophic purple sulfur bacteria Halorhodospira abdelmalekii and Halorhodospira halochloris".
  • CAS

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