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Entry
CA00526                                                            

Classification
Carotenoid Name
Astaxanthin diglucoside
IUPAC name (3S,3'S)-3,3'-Di(beta-D-glucopyranosyloxy)-beta,beta-carotene-4,4'-dione
Formula
C52H72O14
Molecular Weight 
921.096 g/mol
Structure   
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/C52H72O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)37(25-51(35,7)8)63-49-47(61)45(59)43(57)39(27-53)65-49)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)38(26-52(36,9)10)64-50-48(62)46(60)44(58)40(28-54)66-50/h11-24,37-40,43-50,53-54,57-62H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39+,40+,43+,44+,45-,46-,47+,48+,49+,50+/m0/s1
InChIKey
OGSBMKNVQQESGO-NYBDDSGTSA-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@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
6.622
Hydrogen Bond donors
(Lipinski's definition)
8
Hydrogen Bond Acceptors
(Lipinski's definition)
14
LipinskiFailures
4
Complexity of molecule
0.319
Number of heavy atoms
66
TPSA
(Topological Polar Surface Area) 
232.900 Å2
Source organisms

References

CAS
208850-76-4
Links to other DB
LipidBank: VCA1018
ProCarDB: C0269

   Search other references with Google Scholar