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ST069331 Gentiobiose

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Gentiobiose

554-91-6

MFCD02667799

(4S,5S,2R,3R,6R)-6-{[(4S,5S,2R,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3, 4,5,6-tetrahydropyran-2-yloxy)]methyl}-2H-3,4,5,6-tetrahydropyran-2,3,4,5-tetr aol

ST069331 Gentiobiose

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IDENTIFIER
IDNUMBERNAMECASMDL
ST069331Gentiobiose554-91-6MFCD02667799
IUPACNAME
(4S,5S,2R,3R,6R)-6-{[(4S,5S,2R,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3, 4,5,6-tetrahydropyran-2-yloxy)]methyl}-2H-3,4,5,6-tetrahydropyran-2,3,4,5-tetr aol
Smiles
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H](O)[C@H]1O)O)O)O)O)O
INCHI
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIKEY
InChIKey=DLRVVLDZNNYCBX-LIZSDCNHSA-N
Chem-Physical
FormulaMolecular WeightSALTAbsorption
C12H22O11342.30
LogPLogSLipinskyAcceptors
-7.41-0.66211
DonorsRotation BondsChiral CentersN+O
821011
SOURCE
From gentianose, which is from Gentiana algida, by partial hydrolysis with 0.2% H2SO4 or with invertin. From D-glucose by enzymatic synthesis with emulsin
REFERENCE
Merck 13, 4407 Tan RX, et al. Secoiridoids and antifungal aromatic acids from Gentiana algida. Phytochemistry. 1996 Jan;41(1):111-6