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Entry
CA00988                                                            

Classification
Carotenoid Name
Dihydroxylycopene diglucoside diester
IUPAC name 1,1'-Di-[(6-O-Acyl-beta-D-glucopyranosyl)oxy]-1,2,1',2'-tetrahydro-psi,psi-carotene
Formula
C60H92O14
Molecular Weight 
1037.336 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/C60H92O14/c1-13-23-49(61)69-39-47-51(63)53(65)55(67)57(71-47)73-59(9,10)37-21-35-45(7)33-19-31-43(5)29-17-27-41(3)25-15-16-26-42(4)28-18-30-44(6)32-20-34-46(8)36-22-38-60(11,12)74-58-56(68)54(66)52(64)48(72-58)40-70-50(62)24-14-2/h15-20,25-34,47-48,51-58,63-68H,13-14,21-24,35-40H2,1-12H3/b16-15+,27-17+,28-18+,31-19+,32-20+,41-25+,42-26+,43-29+,44-30+,45-33+,46-34+/t47-,48-,51-,52-,53+,54+,55-,56-,57+,58+/m1/s1
InChIKey
OBZIFEPJOBBWGI-ZPVMPSDUSA-N
Canonical SMILES
CCCC(=O)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)CCC)[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
12.420
Hydrogen Bond donors
(Lipinski's definition)
6
Hydrogen Bond Acceptors
(Lipinski's definition)
14
LipinskiFailures
4
Complexity of molecule
0.265
Number of heavy atoms
74
TPSA
(Topological Polar Surface Area) 
210.900 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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