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Entry
CA00482                                                            

Classification
Carotenoid Name
4'-Hydroxy-4-ketopirardixanthin
IUPAC name (5S,6S,4'S,5'S,6'S)-4'-Hydroxy-5,6,5',6'-tetrahydro-beta,beta-caroten-4-one
Formula
C40H58O2
Molecular Weight 
570.864 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33-37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,35-,36-,37-/m0/s1
InChIKey
PTEUXLLYOIVZFO-CDSIZDLZSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1[C@H](C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1[C@H](C)[C@@H](O)CCC1(C)C)\C
XLogP
12.339
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.300
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms

References

CAS
98502-72-8
Links to other DB

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