Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00448   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00448                                                            

Classification
Carotenoid Name
Moraxanthin
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3'-ethanoyloxy-19-hexanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5'-diol
Formula
C48H68O7
Molecular Weight 
757.024 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C48H68O7/c1-12-13-14-25-43(51)53-34-39(28-29-48-45(8,9)30-40(50)31-47(48,11)55-48)24-18-23-36(3)20-16-15-19-35(2)21-17-22-37(4)26-27-42-44(6,7)32-41(54-38(5)49)33-46(42,10)52/h15-24,26,28-29,40-41,50,52H,12-14,25,30-34H2,1-11H3/b16-15+,21-17+,23-18+,29-28+,35-19+,36-20+,37-22+,39-24-/t27-,40-,41-,46+,47+,48-/m0/s1
InChIKey
XNLLRNUICIWXHD-YIFDBBORSA-N
Canonical SMILES
CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)/C)/C)\C)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O
XLogP
12.089
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.252
Number of heavy atoms
55
TPSA
(Topological Polar Surface Area) 
105.590 Å2
Source organisms
Chloromorum toxicum  - Alga: Raphidophyceae
References

CAS
1309918-35-1
Links to other DB

   Search other references with Google Scholar