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Entry
CA00273                                                            

Classification
Carotenoid Name
2'-Hydroxyflexixanthin dimethyl ether
IUPAC name 2'-Hydroxy-3,1'-dimethoxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C42H58O4
Molecular Weight 
626.884 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/C42H58O4/c1-31(20-15-22-33(3)23-17-25-35(5)27-29-39(43)42(9,10)46-12)18-13-14-19-32(2)21-16-24-34(4)26-28-37-36(6)40(44)38(45-11)30-41(37,7)8/h13-29,38-39,43H,30H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,31-18+,32-19+,33-22+,34-24+,35-25+
InChIKey
CZVUBKOBPXNKSG-OVZHCKCYSA-N
Canonical SMILES
COC1CC(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/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C
XLogP
10.553
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.058
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
55.760 Å2
Source organisms
Micrococcus sp.  - Actinobacteria
References

CAS
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