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Jionoside B1 25mg

CAT: 0628-A17087-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A17087-25Size:25 mg
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CAS Number
120406-37-3

Chemical Information

Jionoside B1

Jionoside B1 is an oligosaccharide.

CAS Number120406-37-3
PubChem CID5281782
IUPAC Name[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC37H50O20
Molecular Weight814.8
XLogP-1.4
Topological Polar Surface Area302
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count57
Formal Charge0
Complexity1260
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
InChI
InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
InChIKey
FXFHFOSEURHWMO-AQHLZYGVSA-N
Chemical Structure
2D Structure
2D structure of Jionoside B1
CAS: 120406-37-3
CID: 5281782
Formula: C37H50O20
MW: 814.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight814.8
XLogP3-1.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass814.28954398
Monoisotopic Mass814.28954398
Topological Polar Surface Area302 Ų
Heavy Atom Count57
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TBW00115Jionoside C
MBS5760538Jionoside D
MBS5764478Jionoside B1
BUP03445-01Jionoside A1
TBW00742Jionoside B2
TBW00743Jionoside A2
371615Jionoside B1 discontinued

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