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Entry
CA00280                                                            

Classification
Carotenoid Name
4,4'-Diketo-γ-carotene;
4,4'-Diketo-gamma-carotene
IUPAC name beta,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 one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C40H52O2/c1-30(2)24-27-38(41)35(7)23-15-22-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-21-34(6)25-26-37-36(8)39(42)28-29-40(37,9)10/h11-26H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,22-15+,26-25+,31-16+,32-17+,33-20+,34-21+,35-23+
InChIKey
HXNOZRDYGXJPNX-ZLULYQECSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)CC=C(C)C)\C)\C
XLogP
10.903
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.064
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Myxococcus fulvus  - Deltaproteobacteria: halotolerant marine myxobacterium
References

CAS
27404-52-0
Links to other DB
ProCarDB: C0671

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