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Entry
CA00503                                                            

Classification
Carotenoid Name
(3'R)-2,3'-Dihydroxycanthaxanthin
IUPAC name (3'R)-2,3'-dihydroxy-beta,beta-caroten-4,4'-dione
Formula
C40H52O4
Molecular Weight 
596.816 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/C40H52O4/c1-27(17-13-19-29(3)21-23-33-32(6)38(44)36(42)26-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-31(5)35(41)25-37(43)40(34,9)10/h11-24,36-37,42-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t36-,37?/m1/s1
InChIKey
RAWKXKPJGBUIEG-LWOJSUBOSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CC(C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@@H](CC1(C)C)O)\C
XLogP
8.579
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
Paralithodes brevipes  - Crustacean: crab
References

CAS
919791-81-4
Links to other DB
MassBank: CA000014

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