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Entry
CA00514                                                            

Classification
Carotenoid Name
Cotingin
IUPAC name 3,3'-Dimethoxy-2,3,2',3'-tetradehydro-beta,beta-carotene-4,4'-dione
Formula
C42H52O4
Molecular Weight 
620.836 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15 including two ketones (15 in total)
Number of
conjugated multiple bonds 
15 including two ketones (15 in total)
Isomers 
InChI
InChI=1S/C42H52O4/c1-29(19-15-21-31(3)23-25-35-33(5)39(43)37(45-11)27-41(35,7)8)17-13-14-18-30(2)20-16-22-32(4)24-26-36-34(6)40(44)38(46-12)28-42(36,9)10/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
InChIKey
LQRDNMYUJUNKDG-QQXHRLQXSA-N
Canonical SMILES
COC1=CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)OC)\C)\C)/C)/C
XLogP
11.782
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.306
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
52.600 Å2
Source organisms
Xipholena punicea  - Bird: pompadour cotinga
References

CAS
1356471-53-8
Links to other DB

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