|
Entry |
|
|---|
|
Classification |
|
|---|
|
Carotenoid Name
| |
|---|
|
IUPAC name |
(3S,5R,6R,8S)-9-Apo-6,7-didehydro-5,6-dihydro-3,5-dihydroxy-beta-carotene
|
|---|
|
Formula |
C13H20O3
|
|---|
|
Molecular Weight |
224.29 g/mol
|
|---|
|
Structure |
Search similar carotenoids
Mol file
|
|---|
|
Carotenoid DB Fingerprints |
Predict biological activities of this carotenoid
(3S,5R,6R,8S), 6,7--H, 5,6+H, 3-OH, 5-OH, 9=O, 9-apo, beta
( Help )
|
|---|
|
Biological functions/Properties |
|
|---|
Number of
conjugated double bonds |
2 including one ketone (2 in total)
|
|---|
Number of
conjugated multiple bonds |
2 including one ketone (2 in total)
|
|---|
|
Isomers |
|
|---|
|
InChI |
|
|---|
|
InChIKey |
|
|---|
|
Canonical SMILES |
|
|---|
|
XLogP |
2.331
|
|---|
Hydrogen Bond donors
(Lipinski's definition) |
2
|
|---|
Hydrogen Bond Acceptors
(Lipinski's definition) |
3
|
|---|
| LipinskiFailures |
0
|
|---|
| Complexity of molecule |
0.167
|
|---|
| Number of heavy atoms |
16
|
|---|
TPSA
(Topological Polar Surface Area) |
57.530 Å2
|
|---|
|
Reaction |
|
|---|
|
Pathway |
|
|---|
|
Major carotenoid information |
|
|---|
|
Minor carotenoid information |
|
|---|
|
Source organisms |
Chenopodium album (Ref.167) - Land plant: white goosefoot, lamb's-quarters (Streptophyta - Amaranthaceae)
|
|---|
|
References |
Ref.167: Della Greca, Marina; Di Marino, Cinzia; Zarrelli, Armando; D'Abrosca, Brigida, Journal of Natural Products, Volume67, Issue9, Pages1492-1495, Journal, 2004, CODEN:JNPRDF ISSN:0163-3864 DOI:10.1021/np049857q, "Isolation and phytotoxicity of apocarotenoids from Chenopodium album".
|
|---|
|
CAS |
|
|---|
|
Links to other DB |
|
|---|
|
