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Entry
CA01120                                                            

Classification
Carotenoid Name
4-Megastigmen-3,9-dione
IUPAC name 7,8-dihydro-9-apo-epsilon-caroten-3,3,9,9-tetrol
Formula
C13H24O4
Molecular Weight 
244.322 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
InChI
InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3
InChIKey
APOIUMVPTCBLQD-UHFFFAOYSA-N
Canonical SMILES
CC1=CC(O)(O)CC(C1CCC(O)(O)C)(C)C
XLogP
1.129
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
0
Complexity of molecule
0.146
Number of heavy atoms
17
TPSA
(Topological Polar Surface Area) 
80.920 Å2
Source organisms
Chenopodium album (Ref.167) - Land plant: white goosefoot, lamb's-quarters
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

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