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Taxiphyllin

CAT: 0926-WAA40121-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-WAA40121-01Size:10 mg
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CAS Number
21401-21-8
MDL Number
MFCD20260892
Smiles
CCC1=C (C (=NC2=C1COCC2) Cl) C#N
Molecular Formula
C14H17NO7
Molecular Weight
311.29 g/mol
Controlled
No

Chemical Information

Taxiphyllin

(R)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a nitrile and a beta-D-glucoside. It is functionally related to a (R)-prunasin.

CAS Number21401-21-8
PubChem CID107721
IUPAC Name(2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Molecular FormulaC14H17NO7
Molecular Weight311.29
XLogP-0.9
Topological Polar Surface Area143
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity403
SMILES
C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey
NVLTYOJHPBMILU-GMDXDWKASA-N
Chemical Structure
2D Structure
2D structure of Taxiphyllin
CAS: 21401-21-8
CID: 107721
Formula: C14H17NO7
MW: 311.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight311.29
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass311.10050188
Monoisotopic Mass311.10050188
Topological Polar Surface Area143 Ų
Heavy Atom Count22
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN5117Taxiphyllin

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