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Entry
CA00517                                                            

Classification
Carotenoid Name
19'-Hydroxyfucoxanthinol
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3,3',5',19'-tetrahydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
Formula
C40H56O6
Molecular Weight 
632.848 g/mol
Structure   
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/C40H56O6/c1-28(16-12-18-30(3)34(44)26-40-37(6,7)23-33(43)25-39(40,9)46-40)14-10-11-15-29(2)17-13-19-31(27-41)20-21-35-36(4,5)22-32(42)24-38(35,8)45/h10-20,32-33,41-43,45H,22-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,31-19-/t21-,32-,33-,38+,39+,40-/m0/s1
InChIKey
FFSKZYCAMGRBHN-DLZDYNGOSA-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)O
XLogP
7.253
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.304
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
110.520 Å2
Source organisms

References

CAS
179948-56-2
Links to other DB
KNApSAcK: C00023037

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