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Entry
CA00294                                                            

Classification
Carotenoid Name
8'-Hydroxy-7',8'-dihydroreticulaxanthin
IUPAC name 3,8'-Dihydroxy-5',6',7',8'-tetrahydro-18'-nor-5'-apo-beta,psi-caroten-6'-one
Formula
C33H46O3
Molecular Weight 
490.698 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/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,24-13+,25-14+,26-16+,27-18+
InChIKey
IMAVGDVEEYAALY-VBWYRLICSA-N
Canonical SMILES
OC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(CC(=O)C)O)\C)\C)/C)/C)C
XLogP
7.000
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.073
Number of heavy atoms
36
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Sinton citrangequat  - Land plant: citrus hybrid of a citrange and a kumquat
References

CAS
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