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Entry
CA00520                                                            

Classification
Carotenoid Name
19'-Hydroxyfucoxanthin
IUPAC name (3S,5R,6S,3'S,5'R,6'S)-5,6-Epoxy-3'-ethanoyloxy-3,5',19'-trihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
Formula
C42H58O7
Molecular Weight 
674.884 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone (9 in total)
Isomers 
InChI
InChI=1S/C42H58O7/c1-29(17-13-19-31(3)36(46)27-42-39(7,8)23-34(45)24-41(42,10)49-42)15-11-12-16-30(2)18-14-20-33(28-43)21-22-37-38(5,6)25-35(48-32(4)44)26-40(37,9)47/h11-21,34-35,43,45,47H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,33-20-/t22-,34-,35-,40+,41+,42-/m0/s1
InChIKey
AQLRNQCFQNNMJA-IMTQKTCASA-N
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C
XLogP
7.993
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.290
Number of heavy atoms
49
TPSA
(Topological Polar Surface Area) 
116.590 Å2
Source organisms
References

CAS
179948-54-0
Links to other DB

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