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Entry
CA00248                                                            

Classification
Carotenoid Name
Rubixanthin 5,6-epoxide
IUPAC name 5,6-Epoxy-5,6-dihydro-beta,psi-caroten-3-ol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-40-38(8,9)29-37(41)30-39(40,10)42-40/h11-12,14-19,21-28,37,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
InChIKey
FGBDAGAJTWEHEF-HNNISBQLSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C12OC2(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
11.775
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.071
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
32.760 Å2
Source organisms

References

CAS
29706-95-4
Links to other DB

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