Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00556   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00556                                                            

Classification
Carotenoid Name
Halocynthiaxanthin 3'-acetate
IUPAC name (3S,5R,6S,3'R)-5,6-Epoxy-3'-ethanoyloxy-3-hydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-beta,beta-caroten-8-one
Formula
C42H56O5
Molecular Weight 
640.868 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1
InChIKey
ZXBKJGIDFYD0.301-KCMHMNNUSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)OC(=O)C)\C
XLogP
9.285
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.301
Number of heavy atoms
47
TPSA
(Topological Polar Surface Area) 
76.130 Å2
Source organisms
Gymnodinium galathea  - Alga: Dinoflagellate
References

CAS
110219-82-4
Links to other DB
MassBank: CA000061

   Search other references with Google Scholar