Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00584   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00584                                                            

Classification
Carotenoid Name
β-Carotenone;
beta-Carotenone
IUPAC name 5,6,5',6'-Diseco-beta,beta-carotene-5,6,5',6'-tetrone
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/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChIKey
UQKVQNUNGXYNOJ-JLTXGRSLSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C(CCCC(=O)C)(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C(CCCC(=O)C)(C)C)\C
XLogP
8.496
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
68.280 Å2
Source organisms
Ceratozamia sp. (Ref.223) - Land plant: Zamiaceae
Corbicula japonica (Ref.221) - Shellfish: bivalve
Corbicula sandai (Ref.221) - Shellfish: bivalve
Corbicula clam (Ref.221) - Shellfish: bivalve
References
  • Ref.223 : Cardini, Franco; Bonzi, Laura Morassi, Journal of Plant Physiology Volume162 Issue5 Pages517-528 Journal 2005 CODEN:JPPHEY ISSN:0176-1617 DOI:10.1016/j.jplph.2004.06.007, "Carotenoid composition and its chemotaxonomic significance in leaves of ten species of the genus Ceratozamia (Cycads)".
  • Ref.221 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry¬†(2005),¬†53(21),¬†8357-8364. "Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam)".
  • CAS
    20126-74-3
    Links to other DB
    KNApSAcK: C00023173
    MassBank: CA000024

       Search other references with Google Scholar