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Entry
CA00104                                                            

Classification
Carotenoid Name
Methoxyhydroxylycopene glucoside
IUPAC name 1-(beta-D-Glucopyranosyloxy)-1'-methoxy-1,2,1',2'-tetrahydro-psi,psi-carotene
Formula
C47H72O7
Molecular Weight 
749.046 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/C47H72O7/c1-35(22-14-24-37(3)26-16-28-39(5)30-18-32-46(7,8)52-11)20-12-13-21-36(2)23-15-25-38(4)27-17-29-40(6)31-19-33-47(9,10)54-45-44(51)43(50)42(49)41(34-48)53-45/h12-17,20-29,41-45,48-51H,18-19,30-34H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,35-20+,36-21+,37-24+,38-25+,39-28+,40-29+/t41-,42-,43+,44-,45+/m1/s1
InChIKey
HYLHXXFZWPOZPL-OAOAFOETSA-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(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
11.781
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.048
Number of heavy atoms
54
TPSA
(Topological Polar Surface Area) 
108.610 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
    345908-78-3
    Links to other DB
    KNApSAcK: C00022899

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