Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00785   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00785                                                            

Classification
Carotenoid Name
Capsorubin
IUPAC name (3S,5R,3'S,5'R)-3,3'-Dihydroxy-kappa,kappa-carotene-6,6'-dione
Formula
C40H56O4
Molecular Weight 
600.848 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/C40H56O4/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/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
InChIKey
GVOIABOMXKDDGU-YUURSNASSA-N
Canonical SMILES
O[C@@H]1C[C@@](C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C
XLogP
9.220
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.300
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
74.600 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
    470-38-2
    Links to other DB
    KEGG COMPOUND: C08585
    KNApSAcK: C00003764
    LipidBank: VCA0046
    MassBank: CA000021

       Search other references with Google Scholar