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Entry
CA00001                                                            

Classification
Carotenoid Name
4,4'-Diapolycopene
IUPAC name 4,4'-Diapo-psi,psi-carotene
Formula
C30H40
Molecular Weight 
400.62 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+
InChIKey
HGWBSMBLLOMJGT-DADBORHESA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C=C/C=C(/C=C/C=C(C)C)\C
XLogP
10.942
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
0
LipinskiFailures
1
Complexity of molecule
0.000
Number of heavy atoms
30
TPSA
(Topological Polar Surface Area) 
0.000 Å2
Source organisms
Heliobacillus mobilis (Ref.188) - Firmicutes - Clostridia
Heliophilum fasciatum (Ref.188) - Firmicutes - Clostridia
Heliobacterium modesticaldum (Ref.188) - Firmicutes - Clostridia
Heliobacterium gestii (Ref.188) - Firmicutes - Clostridia
Staphylococcus aureus (Ref.540) - Firmicutes - Bacilli
References
  • Ref.188 : Takaichi, S., K. Inoue, M. Akaike, M. Kobayashi, H. Ohoka, and M. T. Madigan. 1997. The major carotenoid in all known species of heliobacteria is the C30 carotenoid 4,4-diaponeurosporene, not neurosporene. Arch. Microbiol. 168:277–281..
  • Ref.540 : Benjamin N. Mijts, Pyung Cheon Lee, Claudia Schmidt-Dannert, Chemistry & Biology, Volume 12, Issue 4, April 2005, Pages 453–460, "Identification of a Carotenoid Oxygenase Synthesizing Acyclic Xanthophylls: Combinatorial Biosynthesis and Directed Evolution".
  • CAS
    83559-00-6
    Links to other DB
    KEGG COMPOUND: C19797
    LipidBank: VCA1061
    ProCarDB: C1839

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