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Entry
CA00032                                                            

Classification
Carotenoid Name
Methyl 4,4'-diapolycopene-dioate
IUPAC name Methyl-4,4'-diapo-psi,psi-carotene-4,4'-dioic acid
Formula
C31H38O4
Molecular Weight 
474.614 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C31H38O4/c1-24(16-10-18-26(3)20-12-22-28(5)30(32)33)14-8-9-15-25(2)17-11-19-27(4)21-13-23-29(6)31(34)35-7/h8-23H,1-7H3,(H,32,33)/b9-8+,16-10+,17-11+,20-12+,21-13+,24-14+,25-15+,26-18+,27-19+,28-22+,29-23+
InChIKey
MTDKWFMKYDMSLI-SGXYKMMNSA-N
Canonical SMILES
COC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C
XLogP
8.353
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
35
TPSA
(Topological Polar Surface Area) 
63.600 Å2
Source organisms
Bacillus firmus (Ref.76) - Firmicutes - Bacilli
References
  • Ref.76 : Steiger, S.; Perez-Fons, L.; Fraser, P. D.; Sandmann, G., Journal of Applied Microbiology (2012), 113(4), 888-895., "Biosynthesis of a novel C30 carotenoid in Bacillus firmus isolates".
  • CAS

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