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Entry
CA00786                                                            

Classification
Carotenoid Name
Capsorubone
IUPAC name kappa,kappa-Carotene-3,6,3',6'-tetrone
Formula
C40H52O4
Molecular Weight 
596.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including two ketones (11 in total)
Number of
conjugated multiple bonds 
11 including two ketones (11 in total)
Isomers 
InChI
InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
YOYRSOYUXNJBMN-DKLMTRRASA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C1(C)CC(=O)CC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C1(C)CC(=O)CC1(C)C)\C
XLogP
8.402
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.312
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
68.280 Å2
Source organisms
Capsicum annuum (Ref.298) - Land plant: red pepper
References
  • Ref.298 : M. S. Barber, L. M. Jackman, C. K. Warren, and B. C. L. Weedon, J. Chem. Soc., 1961, 4019-4024, DOI: 10.1039/JR9610004019, "782. Carotenoids and related compounds. Part IX. The structures of capsanthin and capsorubin".
  • CAS
    25494-49-9
    Links to other DB

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