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Entry
CA00183                                                            

Classification
Carotenoid Name
4,4'-Diketolycopene
IUPAC name psi,psi-Carotene-4,4'-dione
Formula
C40H52O2
Molecular Weight 
564.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
InChI
InChI=1S/C40H52O2/c1-31(2)27-29-39(41)37(9)25-15-23-35(7)21-13-19-33(5)17-11-12-18-34(6)20-14-22-36(8)24-16-26-38(10)40(42)30-28-32(3)4/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+
InChIKey
MZQCGFHMKFDRKJ-CATRKCNMSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)CC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)CC=C(C)C)\C)\C
XLogP
11.018
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Myxococcus fulvus  - Deltaproteobacteria: halotolerant marine myxobacterium
References

CAS
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