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Pyridoxine Impurity 19

CAT: 1596-AR-P33390-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P33390-01Size:10 Units
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CAS Number
116169-14-3
Molecular Formula
C20H31NO13
Molecular Weight
493.46
API Name
Pyridoxine

Chemical Information

5'-O-(cellobiosyl)pyridoxine

found in rice bran

CAS Number116169-14-3
PubChem CID195172
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC20H31NO13
Molecular Weight493.5
XLogP-4.1
Topological Polar Surface Area232
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity631
SMILES
CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C20H31NO13/c1-7-12(25)9(3-22)8(2-21-7)6-31-19-17(30)15(28)18(11(5-24)33-19)34-20-16(29)14(27)13(26)10(4-23)32-20/h2,10-11,13-20,22-30H,3-6H2,1H3/t10-,11-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChIKey
JBPUGXTYHUSDKT-ORYXFIOKSA-N
Chemical Structure
2D Structure
2D structure of 5'-O-(cellobiosyl)pyridoxine
CAS: 116169-14-3
CID: 195172
Formula: C20H31NO13
MW: 493.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.5
XLogP3-4.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass493.17954004
Monoisotopic Mass493.17954004
Topological Polar Surface Area232 Ų
Heavy Atom Count34
Formal Charge0
Complexity631
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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