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Entry
CA00863                                                            

Classification
Carotenoid Name
Blumenol C cellobioside
IUPAC name (6R,9R)-9-Cellobiosyl-7,8-dihydro-9-apo-epsilon-3-one
Formula
C25H42O12
Molecular Weight 
534.586 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
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
InChI=1S/C25H42O12/c1-11-7-13(27)8-25(3,4)14(11)6-5-12(2)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h7,12,14-24,26,28-33H,5-6,8-10H2,1-4H3/t12-,14+,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKey
YYNVBNQMBDXSDX-ZVTXLDGASA-N
Canonical SMILES
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](CC[C@H]3C(=CC(=O)CC3(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
-0.326
Hydrogen Bond donors
(Lipinski's definition)
7
Hydrogen Bond Acceptors
(Lipinski's definition)
12
LipinskiFailures
2
Complexity of molecule
0.304
Number of heavy atoms
37
TPSA
(Topological Polar Surface Area) 
195.600 Å2
Source organisms
Arbuscular mycorrhizal (Ref.252) - Fungi: mycorrhizal fungus
References
  • Ref.252 : Thomas Fester, Bettina Hause, Diana Schmidt, Kristine Halfmann, J├╝rgen Schmidt, Victor Wray, Gerd Hause and Dieter Strack, Plant and Cell Physiology Volume 43, Issue 3 pp. 256-265. "Occurrence and Localization of Apocarotenoids in Arbuscular Mycorrhizal Plant Roots".
  • CAS
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