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Entry
CA00596                                                            

Classification
Carotenoid Name
Monadoxanthin
IUPAC name (3R,3'R,6'R)-7,8-Didehydro-beta,epsilon-carotene-3,3'-diol
Formula
C40H54O2
Molecular Weight 
566.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
InChIKey
VAGYSFRRYPPSFX-RLVOMNFVSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C
XLogP
11.249
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Rhodomonas D3 (Ref.26) - Alga: Cryptomonad
Chroomonas salina (Ref.26) - Alga: Cryptomonad
Cryptomonas sp. (Ref.26) - Alga: Cryptomonad
References
  • Ref.26 : F. C. Pennington, F. T. Haxo, G. Borch, and Liaaen-Jensen, Biochemical Systematics and Ecology, Vol. 13, No. 3, pp. 215-219, 1985 "Carotenoids of Cryptophyceae".
  • CAS
    27085-16-1
    Links to other DB
    KNApSAcK: C00022870

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