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Entry
CA00758                                                            

Classification
Carotenoid Name
19-Hydroxymytiloxanthin
IUPAC name (3R,3'S,5'R)-3,19,3',8'-Tetrahydroxy-7,8-didehydro-beta,kappa-caroten-6'-one
Formula
C39H52O6
Molecular Weight 
616.806 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C39H52O6/c1-27(15-11-17-29(3)34(43)22-36(45)39(8)25-32(42)24-38(39,6)7)13-9-10-14-28(2)16-12-18-30(26-40)19-20-33-35(44)21-31(41)23-37(33,4)5/h9-18,22,31-32,40-44H,21,23-26H2,1-8H3/b10-9+,15-11+,16-12+,27-13+,28-14+,29-17+,30-18-,34-22-/t31-,32+,39+/m1/s1
InChIKey
MJLHXTYBNWPGHJ-OYTQUDIVSA-N
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\O)/C)/C)\C)/C#CC1=C(O)C[C@H](CC1(C)C)O
XLogP
6.787
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
45
TPSA
(Topological Polar Surface Area) 
118.220 Å2
Source organisms

References

CAS
-
Links to other DB
KNApSAcK: C00023031

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