|
Entry |
|
|---|
|
Classification |
|
|---|
|
Carotenoid Name
| |
|---|
|
IUPAC name |
(3S,5R,6'S)-3-ethanoyloxy-5,6'-dihydroxy-5,67,8-tetradehydro-11',19'-olide-20-nor-beta,epsilon-caroten-3'-one
|
|---|
|
Formula |
C39H48O7
|
|---|
|
Molecular Weight |
628.774 g/mol
|
|---|
|
Structure |
Search similar carotenoids
Mol file
|
|---|
|
Carotenoid DB Fingerprints |
Predict biological activities of this carotenoid
(3S,5R,6'S), 3-Ethanoyloxy, 5-OH, 6'-OH, 5,6+H, 7,8+H, 19',11'-olide, 3'=O, 20-nor, beta,epsilon
( Help )
|
|---|
|
Biological functions/Properties |
|
|---|
Number of
conjugated double bonds |
9 and 2 including one lactone and one ketone (11 in total)
|
|---|
Number of
conjugated multiple bonds |
9 and 2 including one lactone and one ketone (11 in total)
|
|---|
|
Isomers |
|
|---|
|
InChI |
|
|---|
|
InChIKey |
|
|---|
|
Canonical SMILES |
|
|---|
|
XLogP |
7.538
|
|---|
Hydrogen Bond donors
(Lipinski's definition) |
2
|
|---|
Hydrogen Bond Acceptors
(Lipinski's definition) |
7
|
|---|
| LipinskiFailures |
1
|
|---|
| Complexity of molecule |
0.319
|
|---|
| Number of heavy atoms |
46
|
|---|
TPSA
(Topological Polar Surface Area) |
110.130 Å2
|
|---|
|
Reaction |
|
|---|
|
Pathway |
|
|---|
|
Major carotenoid information |
|
|---|
|
Minor carotenoid information |
|
|---|
|
Source organisms |
|
|---|
|
References |
Ref.483: Takashi Maoka, Keiji Hashimoto, Naoshige Akimoto, and Yasuhiro Fujiwara, J. Nat. Prod., 2001, 64 (5), pp 578–581, DOI: 10.1021/np000476w, "Structures of Five New Carotenoids from the Oyster Crassostrea gigas".
|
|---|
|
CAS |
|
|---|
|
Links to other DB |
|
|---|
|
