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Entry
CA01138                                                            

Classification
Carotenoid Name
Cyclohexenone;
Blumenin glycoside
IUPAC name 9-Apo-8-glucosyloxy-7,8-dihydro-epsilon-caroten-3-one
Formula
C19H32O7
Molecular Weight 
372.446 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including two ketones (2 in total)
Number of
conjugated multiple bonds 
2 including two ketones (2 in total)
Isomers 
InChI
InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11?,13?,14-,15-,16+,17-,18?/m1/s1
InChIKey
NYLNHNDMNOPWAZ-GPNMTZNLSA-N
Canonical SMILES
OC[C@H]1OC(OC(CCC2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
1.211
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
0
Complexity of molecule
0.276
Number of heavy atoms
26
TPSA
(Topological Polar Surface Area) 
116.450 Å2
Source organisms
Medicago truncatula (Ref.554) - Land plant: barrel medic
References
  • Ref.554 : Daniela S. Floss and Michael H. Walter, Plant Signaling & Behavior 4:3, 172-175; March 2009, "Role of carotenoid cleavage dioxygenase 1 (CCD1) in apocarotenoid biogenesis revisited".
  • CAS

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