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Entry
CA00581                                                            

Classification
Carotenoid Name
Roserythrin
IUPAC name 3'-Hydroxy-2',3'-didehydro-2-nor-beta,beta-carotene-3,4,4'-trione
Formula
C39H46O4
Molecular Weight 
578.758 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15 including three ketones (15 in total)
Number of
conjugated multiple bonds 
15 including three ketones (15 in total)
Isomers 
InChI
InChI=1S/C39H46O4/c1-26(17-13-19-28(3)21-23-32-30(5)35(41)34(40)25-38(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(42)37(43)39(33,9)10/h11-25,40H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+
InChIKey
JSJFLZFGUBPHPU-PONOSZKISA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(=O)C1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)O)\C
XLogP
10.277
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.326
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
71.440 Å2
Source organisms
Actinia equina (Ref.255) - Sea anemone
References
  • Ref.255 : Francis, G. W.; Hertzberg, S.; Upadhyay, R. R.; Liaaen-Jensen, S., Francis, G. W.; Hertzberg, S.; Upadhyay, R. R.; Liaaen-Jensen, S., "Animal carotenoids. ¬†6. ¬†Structures of roserythrin and the parent norcarotenoid".
  • CAS
    38310-08-6
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