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Entry
CA00990                                                            

Classification
Carotenoid Name
Methoxyhydroxylycopene glucoside ester
IUPAC name 1-[(6-O-Acyl-beta-D-glucopyranosyl)oxy]-1'-methoxy-1,2,1',2'-tetrahydro-psi,psi-carotene
Formula
C50H76O8
Molecular Weight 
805.108 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/C50H76O8/c1-13-44(51)56-36-43-45(52)46(53)47(54)48(57-43)58-50(10,11)35-21-33-42(7)31-19-29-40(5)27-17-25-38(3)23-15-14-22-37(2)24-16-26-39(4)28-18-30-41(6)32-20-34-49(8,9)55-12/h14-19,22-31,43,45-48,52-54H,13,20-21,32-36H2,1-12H3/b15-14+,24-16+,25-17+,28-18+,29-19+,37-22+,38-23+,39-26+,40-27+,41-30+,42-31+/t43-,45-,46+,47-,48+/m1/s1
InChIKey
DMMPYMUPUPNYLD-AXUHBVLWSA-N
Canonical SMILES
CCC(=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(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
12.345
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.045
Number of heavy atoms
58
TPSA
(Topological Polar Surface Area) 
114.680 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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