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Entry
CA00609                                                            

Classification
Carotenoid Name
Deepoxysalmoxanthin
IUPAC name (3R,3'S,6'R)-beta,epsilon-Carotene-3,3',6'-triol
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36-,40+/m1/s1
InChIKey
SYNAJGXENWULAN-XLADMQLYSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]1(O)C(=C[C@H](CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
XLogP
9.326
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.303
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms

References

CAS
342425-09-6
Links to other DB
KNApSAcK: C00022918
LipidBank: VCA1112

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