|
Entry |
|
|---|
|
Classification |
|
|---|
|
Carotenoid Name
| |
|---|
|
IUPAC name |
(3S,5R,6S)-5,6-Epoxy-3-hydroxy-8-oxo-5,6,7,8-tetrahydro-12'-apo-beta-caroten-12'-al
|
|---|
|
Formula |
C25H34O4
|
|---|
|
Molecular Weight |
398.522 g/mol
|
|---|
|
Structure |
Search similar carotenoids
Mol file
|
|---|
|
Carotenoid DB Fingerprints |
Predict biological activities of this carotenoid
(3S,5R,6S), 5,6+H, 7,8+H, 3-OH, 12'-al, 8=O, 5,6-Epoxy, 12'-apo, beta
( Help )
|
|---|
|
Biological functions/Properties |
Feeding deterrent activity against a copepod (Ref.56, Ref.232).
|
|---|
Number of
conjugated double bonds |
7 including one ketone and one aldehyde (7 in total)
|
|---|
Number of
conjugated multiple bonds |
7 including one ketone and one aldehyde (7 in total)
|
|---|
|
Isomers |
|
|---|
|
InChI |
|
|---|
|
InChIKey |
|
|---|
|
Canonical SMILES |
|
|---|
|
XLogP |
3.834
|
|---|
Hydrogen Bond donors
(Lipinski's definition) |
1
|
|---|
Hydrogen Bond Acceptors
(Lipinski's definition) |
4
|
|---|
| LipinskiFailures |
0
|
|---|
| Complexity of molecule |
0.111
|
|---|
| Number of heavy atoms |
29
|
|---|
TPSA
(Topological Polar Surface Area) |
66.900 Å2
|
|---|
|
Reaction |
|
|---|
|
Pathway |
|
|---|
|
Major carotenoid information |
|
|---|
|
Minor carotenoid information |
|
|---|
|
Source organisms |
|
|---|
|
References |
Ref.56: B. A. Shaw, R. J. Anderson, P. J. Harrison, Marine Biology (1995) 124:467-472, "Feeding deterrence properties of apo-fucoxanthinoids from marine diatoms. I. Chemical structures of apo-fucoxanthinoids produced by Phaeodactylum tricornutum".
Ref.232: Shaw, B. A.; Andersen, R. J.; Harrison, P. J., Marine Biology (Berlin) (1997), 128(2), 273-280., "Feeding deterrent and toxicity effects of apo-fucoxanthinoids and phycotoxins on a marine copepod (Tigriopus californicus)".
|
|---|
|
CAS |
22488-61-5
|
|---|
|
Links to other DB |
|
|---|
|
