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Entry
CA00010                                                            

Classification
Carotenoid Name
4,4'-Diapolycopen-4-al;
4,4'-Diapolycopenal
IUPAC name 4,4'-Diapo-psi,psi-caroten-4-al
Formula
C30H38O
Molecular Weight 
414.604 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C30H38O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-24H,1-7H3/b9-8+,17-10+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+
InChIKey
WJIRXBXHLMIPEE-FXMPDBABSA-N
Canonical SMILES
O=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
9.568
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
31
TPSA
(Topological Polar Surface Area) 
17.070 Å2
Source organisms
Streptococcus faecium UNH 564P (Ref.70, Ref.71) - Firmicutes - Bacilli
Staphylococcus aureus (Ref.540) - Firmicutes - Bacilli
References
  • Ref.70 : Davies, Brian H.; Taylor, Richard F., Canadian Journal of Biochemistry (1982), 60(6), 684-92., "The biosynthesis of triterpenoid carotenoids in Streptococcus faecium UNH 564P".
  • Ref.71 : Taylor, Richard F.; Davies, Brian H., Biochemical Journal (1976), 153(2), 233-9., "Triterpenoid carotenoids and related lipids. Triterpenoid carotenoid aldehydes from Streptococcus faecium UNH 564P".
  • 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
    59137-48-3
    Links to other DB
    KNApSAcK: C00023140
    LipidBank: VCA1194
    ProCarDB: C1840

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