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Entry
CA00516                                                            

Classification
Carotenoid Name
2,2'-Dihydroxyastaxanthin
IUPAC name (2R,3S,2'R,3'S)-2,3,2',3'-Tetrahydroxy-beta,beta-carotene-4,4'-dione
Formula
C40H52O6
Molecular Weight 
628.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 intotal)
Number of
conjugated multiple bonds 
13 including two ketones (13 intotal)
Isomers 
InChI
InChI=1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1
InChIKey
YKKUKLUVLWQEBJ-RWLMSABTSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)O)\C
XLogP
7.650
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
1
Complexity of molecule
0.306
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
115.060 Å2
Source organisms

References

CAS
72826-80-3
Links to other DB
KNApSAcK: C00023069
LipidBank: VCA1177

   Search other references with Google Scholar