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Entry
CA00145                                                            

Classification
Carotenoid Name
Oscillol 2,2'-di-(O-methylmethylpentoside)
IUPAC name 2,2'-Di-(methyl-5-methylpentosyloxy)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C54H80O16
Molecular Weight 
985.18 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C54H80O16/c1-35(19-13-21-37(3)23-15-25-39(5)27-29-43(53(7,8)63)65-33-67-51-49(61)47(59)45(57)41(31-55)69-51)17-11-12-18-36(2)20-14-22-38(4)24-16-26-40(6)28-30-44(54(9,10)64)66-34-68-52-50(62)48(60)46(58)42(32-56)70-52/h11-30,41-52,55-64H,31-34H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,35-17+,36-18+,37-21+,38-22+,39-25+,40-26+/t41-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-/m1/s1
InChIKey
FYRKXPCNKQDFFH-LLJNUQNOSA-N
Canonical SMILES
OC[C@H]1O[C@@H](OCO[C@@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@H](C(O)(C)C)OCO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
7.870
Hydrogen Bond donors
(Lipinski's definition)
10
Hydrogen Bond Acceptors
(Lipinski's definition)
16
LipinskiFailures
4
Complexity of molecule
0.307
Number of heavy atoms
70
TPSA
(Topological Polar Surface Area) 
257.680 Å2
Source organisms
Oscillatoria limosa (Ref.1) - Cyanobacteria
References
  • Ref.1 : S. Hertzberg, S. Liaaen-Jensen, and H. W. Siegelman, Phytochemistry, 1971, Vol. 10, pp. 3121 - 3127 "The carotenois of blue-green algae".
  • CAS
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