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Entry
CA00851                                                            

Classification
Carotenoid Name
Oxyrehmaionoside B
IUPAC name (2R,5R,6R)-5-beta-D-glucopyranosyl-5,6-hydro-9-apo-beta-caroten-2,6,9-triol
Formula
C19H34O9
Molecular Weight 
406.462 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/C19H34O9/c1-10(21)5-8-19(26)17(2,3)12(22)6-7-18(19,4)28-16-15(25)14(24)13(23)11(9-20)27-16/h5,8,10-16,20-26H,6-7,9H2,1-4H3/b8-5+/t10-,11+,12+,13+,14-,15+,16-,18+,19+/m0/s1
InChIKey
KHIQEGWMYKWUIK-XWFCJTAISA-N
Canonical SMILES
OC[C@H]1O[C@@H](O[C@]2(C)CC[C@H](C([C@]2(O)/C=C/[C@@H](O)C)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
-0.771
Hydrogen Bond donors
(Lipinski's definition)
7
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
1
Complexity of molecule
0.210
Number of heavy atoms
28
TPSA
(Topological Polar Surface Area) 
160.070 Å2
Source organisms
Rehmannia glutinosa (Ref.172) - Land plant: Chinese foxglove
References
  • Ref.172 : Fu, Guang-Miao; Shi, She-Po; Ip, Fanny C. F.; Pang, Hai-Hong; Ip, Nancy Y.; Natural Product Research Volume25, Issue13, pp.1213-1218, 2011, CODEN:NPRAAT ISSN:1478-6419 DOI:10.1080/14786419.2010.5, "A new carotenoid glycoside from Rehmannia glutinosa".
  • CAS
    215048-14-9
    Links to other DB

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