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Entry
CA00501                                                            

Classification
Carotenoid Name
meso-Astaxanthin
IUPAC name (3R,3'S)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
Formula
C40H52O4
Molecular Weight 
596.816 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/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+
InChIKey
MQZIGYBFDRPAKN-GNBIBNSWSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C
XLogP
9.696
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
74.600 Å2
Source organisms

References

CAS
71772-51-5
Links to other DB
KNApSAcK: C00023059
LipidBank: VCA0018

   Search other references with Google Scholar