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Entry
CA00343                                                            

Classification
Carotenoid Name
3,4,4'-Trihydroxypirardixanthin
IUPAC name (3S,4R,5S,6S,4'S,5S',6'S)-5,6,5',6'-Tetrahydro-beta,beta-carotene-3,4,4'-triol
Formula
C40H60O3
Molecular Weight 
588.88 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/C40H60O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,32-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t32-,33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
UKZNVYFIFVPGRZ-WCGTUELNSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1[C@H](C)[C@@H](O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1[C@H](C)[C@@H](O)[C@H](CC1(C)C)O)\C
XLogP
11.940
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.291
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms

References

CAS
98502-73-9
Links to other DB
KNApSAcK: C00022913

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