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Entry
CA00233                                                            

Classification
Carotenoid Name
3'-Hydroxyrubixanthin
IUPAC name beta,psi-Carotene-3,3'-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H56O2/c1-30(2)26-37(41)27-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-25-39-36(8)28-38(42)29-40(39,9)10/h11-26,37-38,41-42H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,25-24+,31-16+,32-17+,33-20+,34-22+,35-23+
InChIKey
FOKMRTGUQDOQKW-OJCGDWOOSA-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=C/C=C(/CC(C=C(C)C)O)\C)\C)\C)/C)/C)C
XLogP
10.756
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms

References

CAS
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