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Entry
CA00653                                                            

Classification
Carotenoid Name
19-Methoxy siphonaxanthin
IUPAC name (3R,3'R,6'R)-3,3'-Dihydroxy-19-methoxy-7,8-dihydro-beta,epsilon-caroten-8-one
Formula
C41H58O4
Molecular Weight 
614.874 g/mol
Structure   
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 
9 including one ketone (9 in total)
Isomers 
InChI
InChI=1S/C41H58O4/c1-29(17-13-18-31(3)21-22-37-32(4)23-35(42)26-40(37,6)7)15-11-12-16-30(2)19-14-20-34(28-45-10)39(44)25-38-33(5)24-36(43)27-41(38,8)9/h11-23,35-37,42-43H,24-28H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,29-15+,30-16+,31-18+,34-20+/t35-,36+,37-/m0/s1
InChIKey
XUHAFJJARJOCDZ-NOJRHLLDSA-N
Canonical SMILES
COC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)\C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O
XLogP
8.693
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.291
Number of heavy atoms
45
TPSA
(Topological Polar Surface Area) 
66.760 Å2
Source organisms

References

CAS

Links to other DB
LipidBank: VCA1181

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