|
Entry |
|
|---|
|
Classification |
|
|---|
|
Carotenoid Name
|
(3R)-Adonirubin;
(3R)-Phoenicoxanthin;
3-OH-Canthaxanthin
|
|---|
|
IUPAC name |
(3R)-3-Hydroxy-beta,beta-carotene-4,4'-dione
|
|---|
|
Formula |
C40H52O3
|
|---|
|
Molecular Weight |
580.816 g/mol
|
|---|
|
Structure |
Search similar carotenoids
Mol file
|
|---|
|
Carotenoid DB Fingerprints |
|
|---|
|
Biological functions/Properties |
|
|---|
Number of
conjugated double bonds |
13 including two ketones (13 in total)
|
|---|
Number of
conjugated multiple bonds |
13 including two ketones (13 in total)
|
|---|
|
Isomers |
Constitutional isomer: CA01222, CA00335, CA00336, CA00545, CA00486, CA00546, CA00484, CA00485, CA00544, CA00547, CA00637, CA00658, CA01208, CA00783
Enantiomer: CA00487
|
|---|
|
InChI |
|
|---|
|
InChIKey |
|
|---|
|
Canonical SMILES |
|
|---|
|
XLogP |
10.242
|
|---|
Hydrogen Bond donors
(Lipinski's definition) |
1
|
|---|
Hydrogen Bond Acceptors
(Lipinski's definition) |
3
|
|---|
| LipinskiFailures |
1
|
|---|
| Complexity of molecule |
0.316
|
|---|
| Number of heavy atoms |
43
|
|---|
TPSA
(Topological Polar Surface Area) |
54.370 Å2
|
|---|
|
Reaction |
|
|---|
|
Pathway |
|
|---|
|
Major carotenoid information |
|
|---|
|
Minor carotenoid information |
|
|---|
|
Source organisms |
|
|---|
|
References |
|
|---|
|
CAS |
76820-79-6
|
|---|
|
Links to other DB |
|
|---|
|
