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Entry
CA00524                                                            

Classification
Carotenoid Name
Astaxanthin glucoside
IUPAC name (3S,3'S)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-carotene-4,4'-dione
Formula
C46H62O9
Molecular Weight 
758.956 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
InChI
InChI=1S/C46H62O9/c1-28(17-13-19-30(3)21-23-34-32(5)39(49)36(48)25-45(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(50)37(26-46(35,9)10)54-44-43(53)42(52)41(51)38(27-47)55-44/h11-24,36-38,41-44,47-48,51-53H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t36-,37-,38+,41+,42-,43+,44+/m0/s1
InChIKey
RPOTZDWYDMWJPW-OGMIEYOFSA-N
Canonical SMILES
OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C(C2=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C(=O)[C@H](CC2(C)C)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
8.159
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
2
Complexity of molecule
0.316
Number of heavy atoms
55
TPSA
(Topological Polar Surface Area) 
153.750 Å2
Source organisms

References

CAS
174024-81-8
Links to other DB
KNApSAcK: C00023060
LipidBank: VCA0013

   Search other references with Google Scholar