precursor

Showing entry for Prunasin

Identification

PhytoHub ID
PHUB001458
Name
Prunasin
Systematic Name
Not Available
Synonyms
  • (R)-mandelonitrile beta-D-glucopyranoside
  • prulaurasin
CAS Number
138-53-4
Average Mass
295.291
Monoisotopic Mass
295.105587271
Chemical Formula
C14H17NO6
IUPAC Name
2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile
InChI Key
ZKSZEJFBGODIJW-MXNNCRBYSA-N
InChI Identifier
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC(C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.82e+01 g/l
LogS (ALOGPS)
-1.02
LogP (ALOGPS)
-0.56
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
123.17
Refractivity
70.0964
Polarizability
29.085180853273357
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084265018608
pKa (strongest acidic)
12.207108673947591
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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