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Entry
CA00423                                                            

Classification
Carotenoid Name
Gyroxanthin
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3'-ethanoyloxy-7,8,6',7'-tetradehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,19,5'-triol
Formula
C42H56O6
Molecular Weight 
656.868 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C42H56O6/c1-30(17-13-18-32(3)21-22-37-38(5,6)27-36(47-33(4)44)28-40(37,9)46)15-11-12-16-31(2)19-14-20-34(29-43)23-24-42-39(7,8)25-35(45)26-41(42,10)48-42/h11-21,35-36,43,45-46H,25-29H2,1-10H3/b12-11+,17-13+,19-14+,30-15+,31-16+,32-18+,34-20-/t22-,35-,36-,40+,41+,42-/m0/s1
InChIKey
UBQYDZUJWOBLJS-SYXZBCTMSA-N
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)/C)/C)\C)/C#C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O
XLogP
9.447
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
1
Complexity of molecule
0.298
Number of heavy atoms
48
TPSA
(Topological Polar Surface Area) 
99.520 Å2
Source organisms
Gymnodinium galatheanum  - Alga: Dinoflagellate
References

CAS
201364-25-2
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