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Entry
CA00626                                                            

Classification
Carotenoid Name
Salmoxanthin
IUPAC name 5,6-Epoxy-5,6-dihydro-beta,epsilon-carotene-3,3',6'-triol
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
SVQBXFMDOMCWNO-DKLMTRRASA-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/C1(O)C(=CC(CC1(C)C)O)C)\C
XLogP
8.526
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.310
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
73.220 Å2
Source organisms

References

CAS
75138-59-9
Links to other DB
KNApSAcK: C00046367
LipidBank: VCA1111

   Search other references with Google Scholar