|
Entry |
|
|---|
|
Classification |
|
|---|
|
Carotenoid Name
| |
|---|
|
IUPAC name |
(3S,3'S,6'S)-3,3'-Dihydroxy-beta,epsilon-caroten-4-one
|
|---|
|
Formula |
C40H54O3
|
|---|
|
Molecular Weight |
582.832 g/mol
|
|---|
|
Structure |
Search similar carotenoids
Mol file
|
|---|
|
Carotenoid DB Fingerprints |
|
|---|
|
Biological functions/Properties |
|
|---|
Number of
conjugated double bonds |
11 including one ketone (11 in total)
|
|---|
Number of
conjugated multiple bonds |
11 including one ketone
|
|---|
|
Isomers |
Constitutional isomer: CA00226, CA00271, CA00262, CA00263, CA00264, CA00337, CA00978, CA00406, CA01085, CA01086, CA00980, CA00404, CA00405, CA00533, CA01052, CA00489, CA00490, CA00605, CA00642, CA00659, CA01051, CA00703, CA00738
Conformer: CA00643, CA00639, CA00640, CA00638
|
|---|
|
InChI |
|
|---|
|
InChIKey |
|
|---|
|
Canonical SMILES |
|
|---|
|
XLogP |
10.849
|
|---|
Hydrogen Bond donors
(Lipinski's definition) |
2
|
|---|
Hydrogen Bond Acceptors
(Lipinski's definition) |
3
|
|---|
| LipinskiFailures |
1
|
|---|
| Complexity of molecule |
0.309
|
|---|
| Number of heavy atoms |
43
|
|---|
TPSA
(Topological Polar Surface Area) |
57.530 Å2
|
|---|
|
Reaction |
|
|---|
|
Pathway |
|
|---|
|
Major carotenoid information |
|
|---|
|
Minor carotenoid information |
|
|---|
|
Source organisms |
|
|---|
|
References |
|
|---|
|
CAS |
210761-24-3
|
|---|
|
Links to other DB |
|
|---|
|
