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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:13 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029404

Secondary Accession Numbers

HMDB29404

Metabolite Identification

Common Name

(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside

Description

(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether) (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make (S)-a-amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029404
     RDKit          3D
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6728    1.2399    0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.0207    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.7461   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.9722   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.2917   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.8462    0.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.4533    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.5403   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.2472   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.3528   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.5378   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.0277   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    1.8054   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    1.7780   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    3.0466    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    0.9188    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.8418    2.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -1.8004    0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -1.9253    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -2.7727    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    0.3290   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.5128   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -0.7596   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.6394   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8176    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -0.5968    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -0.1718   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.7170   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.5313   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.1846    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.1078   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -1.0316   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.5859    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -3.1720   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    0.8111    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    1.7681   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.8674   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    3.7420    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.3807    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.0873    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -1.1362    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 19  4  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 23 41  1  0
M  END


  Mrv0541 05061304462D          

 23 24  0  0  0  0            999 V2000
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029404

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CN(OC1=O)C1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O9/c13-5(11(19)20)1-4-2-14(23-12(4)21)10-9(18)8(17)7(16)6(3-15)22-10/h2,5-10,15-18H,1,3,13H2,(H,19,20)

> <INCHI_KEY>
OURYTICKCZBKFC-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O9

> <MOLECULAR_WEIGHT>
334.2793

> <EXACT_MASS>
334.101230184

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.005080197439813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,5-dihydro-1,2-oxazol-4-yl}propanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-5.825670016192569

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.408998559022653

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5100254789731702

> <JCHEM_PKA_STRONGEST_BASIC>
9.455476494711808

> <JCHEM_POLAR_SURFACE_AREA>
183.00999999999996

> <JCHEM_REFRACTIVITY>
70.0099

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-oxazol-4-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029404
     RDKit          3D
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6728    1.2399    0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.0207    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.7461   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.9722   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.2917   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.8462    0.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.4533    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.5403   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.2472   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.3528   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.5378   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.0277   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    1.8054   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    1.7780   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    3.0466    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    0.9188    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.8418    2.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -1.8004    0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -1.9253    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -2.7727    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    0.3290   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.5128   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -0.7596   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.6394   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8176    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -0.5968    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -0.1718   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.7170   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.5313   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.1846    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.1078   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -1.0316   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.5859    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -3.1720   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    0.8111    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    1.7681   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.8674   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    3.7420    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.3807    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.0873    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -1.1362    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 19  4  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.661  -1.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.288   0.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.819   0.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.446   1.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.540   3.015   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.009   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  10.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334   8.010   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.104   4.100   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       3.566  -2.451   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.725  -0.883   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.977   1.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.167   4.422   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  11.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  11.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.377   6.041   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.382   1.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.564   4.100   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4   14                                                       
CONECT    3    6   15                                                       
CONECT    4    1    2   12                                                  
CONECT    5    1   11   13                                                  
CONECT    6    3    7   22                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   14   22                                                  
CONECT   11    5   19   20                                                  
CONECT   12    4   21   23                                                  
CONECT   13    5                                                            
CONECT   14    2   10   23                                                  
CONECT   15    3                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22    6   10                                                       
CONECT   23   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0029404
HETATM    1  N1  UNL     1       3.673   1.240   0.653  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.394  -0.021   0.427  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.592  -0.746  -0.635  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.210  -0.972  -0.114  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.043  -0.292  -0.425  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.045  -0.846   0.293  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.355  -0.453   0.289  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.840  -0.540  -0.999  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.191  -0.247  -1.098  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.079  -1.353  -0.611  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.892  -2.538  -1.326  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.582   1.028  -0.400  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.467   1.805  -1.097  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.272   1.778  -0.111  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.547   3.047   0.443  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.543   0.919   0.902  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.371   0.842   2.025  1.00  0.00           O  
HETATM   18  O6  UNL     1       0.550  -1.800   0.999  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.829  -1.925   0.802  1.00  0.00           C  
HETATM   20  O7  UNL     1       2.614  -2.773   1.349  1.00  0.00           O  
HETATM   21  C12 UNL     1       5.725   0.329  -0.163  1.00  0.00           C  
HETATM   22  O8  UNL     1       6.057   1.513  -0.415  1.00  0.00           O  
HETATM   23  O9  UNL     1       6.577  -0.760  -0.415  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.496   1.639  -0.287  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.236   1.818   1.281  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.496  -0.597   1.352  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.600  -0.172  -1.581  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.057  -1.717  -0.831  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.980   0.531  -1.123  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.956  -1.185   0.896  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.409  -0.108  -2.182  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.131  -1.032  -0.772  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.977  -1.586   0.448  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.630  -3.172  -1.161  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.002   0.811   0.629  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.353   1.768  -0.655  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.730   1.867  -1.061  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.025   3.742   0.004  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.591   1.381   1.232  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.315  -0.087   2.373  1.00  0.00           H  
HETATM   41  H18 UNL     1       7.083  -1.136   0.388  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3   21   26
CONECT    3    4   27   28
CONECT    4    5    5   19
CONECT    5    6   29
CONECT    6    7   18
CONECT    7    8   16   30
CONECT    8    9
CONECT    9   10   12   31
CONECT   10   11   32   33
CONECT   11   34
CONECT   12   13   14   35
CONECT   13   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39
CONECT   17   40
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   22   23
CONECT   23   41
END

HMDB0029404
     RDKit          3D
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6728    1.2399    0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.0207    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.7461   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.9722   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -0.2917   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.8462    0.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.4533    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.5403   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.2472   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.3528   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.5378   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.0277   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    1.8054   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    1.7780   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    3.0466    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    0.9188    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.8418    2.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -1.8004    0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -1.9253    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -2.7727    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    0.3290   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.5128   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -0.7596   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.6394   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8176    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -0.5968    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -0.1718   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.7170   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.5313   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.1846    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.1078   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310   -1.0316   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.5859    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -3.1720   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    0.8111    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    1.7681   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.8674   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    3.7420    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.3807    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.0873    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -1.1362    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 19  4  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoate N2-glucoside	Generator
2-Amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,5-dihydro-1,2-oxazol-4-yl}propanoate	Generator

Chemical Formula

C₁₂H₁₈N₂O₉

Average Molecular Weight

334.2793

Monoisotopic Molecular Weight

334.101230184

IUPAC Name

2-amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,5-dihydro-1,2-oxazol-4-yl}propanoic acid

Traditional Name

2-amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-oxazol-4-yl}propanoic acid

CAS Registry Number

29790-46-3

SMILES

NC(CC1=CN(OC1=O)C1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C12H18N2O9/c13-5(11(19)20)1-4-2-14(23-12(4)21)10-9(18)8(17)7(16)6(3-15)22-10/h2,5-10,15-18H,1,3,13H2,(H,19,20)

InChI Key

OURYTICKCZBKFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Aralkylamine
Monosaccharide
Oxane
Azole
Heteroaromatic compound
Isoxazole
Vinylogous amide
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Amine
Organopnictogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Primary aliphatic amine
Primary amine
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029404)
Cytoplasm (HMDB: HMDB0029404)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029404)

Source

Endogenous

Endogenous (HMDB: HMDB0029404)

Plant

Fabaceae (HMDB: HMDB0029404)

Exogenous

Food

Food (HMDB: HMDB0029404)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0029404)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	68.6 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-5.8	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.01 m³·mol⁻¹	ChemAxon
Polarizability	31.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.348	31661259
DarkChem	[M-H]-	173.353	31661259
DeepCCS	[M+H]+	175.779	30932474
DeepCCS	[M-H]-	173.421	30932474
DeepCCS	[M-2H]-	206.307	30932474
DeepCCS	[M+Na]+	181.872	30932474
AllCCS	[M+H]+	174.0	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	172.5	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.06 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2625 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.3 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	441.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	456.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	35.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	239.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	888.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	562.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	711.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	732.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	629.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	482.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside	NC(CC1=CN(OC1=O)C1OC(CO)C(O)C(O)C1O)C(O)=O	3309.1	Standard polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside	NC(CC1=CN(OC1=O)C1OC(CO)C(O)C(O)C1O)C(O)=O	2320.2	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside	NC(CC1=CN(OC1=O)C1OC(CO)C(O)C(O)C1O)C(O)=O	3008.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O)C1O	3122.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C1O	3120.1	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C1O	3132.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(O)C(CO)OC1N1C=C(CC(N)C(=O)O)C(=O)O1	3117.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O	3127.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TMS,isomer #6	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)C(=O)O	3189.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O)C(O)C1O	3056.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC1=O	3072.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C1O[Si](C)(C)C	3060.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #12	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O	3145.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC1=O	3054.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #14	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O	3133.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #15	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C	3144.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #16	C[Si](C)(C)N(C(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)C(=O)O)[Si](C)(C)C	3311.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O	3039.1	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O	3061.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O)C1O[Si](C)(C)C	3043.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #5	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC1=O)C(=O)O	3134.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC1=O	3052.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C)C1O	3036.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C1O[Si](C)(C)C	3056.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC1=O)C(=O)O	3137.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O	2946.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC1=O)C(=O)O	3078.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O)C1O	3215.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC1=O	2992.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC1=O	2968.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C	3034.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3039.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #16	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O	3081.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #17	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O	3120.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C1O	3236.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O	2986.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O	2967.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #20	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O[Si](C)(C)C	3066.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #21	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O	3105.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C1O	3250.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #23	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	3032.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1C(O)C(O)C(CO)OC1N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1	3231.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #25	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3215.1	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O)C(O)C1O[Si](C)(C)C	2947.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C	3016.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3001.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2995.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O	3072.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3005.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O	3089.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2879.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O	3018.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O	3124.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #12	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O	3034.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O	3144.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O)C1O[Si](C)(C)C	3126.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O	2895.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #16	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O[Si](C)(C)C	2978.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2965.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #18	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3142.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #19	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O	3058.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2881.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C1O	3140.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C1O[Si](C)(C)C	3154.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #22	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2973.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3162.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C1O[Si](C)(C)C	3149.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3142.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2927.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2888.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O[Si](C)(C)C	2969.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C	2938.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O)C1O	3124.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2942.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O	3018.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2857.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3127.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3136.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2931.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3113.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3117.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3147.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3119.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2932.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2925.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O	3088.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC1=O)C(=O)O[Si](C)(C)C	2936.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O	3096.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O)C1O[Si](C)(C)C	3086.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #8	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O	3011.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3130.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2908.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)C(=O)O[Si](C)(C)C	2971.7	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3077.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3109.0	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3073.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3142.2	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3076.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3096.2	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3140.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3056.3	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3093.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC1=O)N([Si](C)(C)C)[Si](C)(C)C	3066.8	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,7TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3078.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,7TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3095.5	Standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O)C1O	3390.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C1O	3384.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C1O	3401.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)OC1N1C=C(CC(N)C(=O)O)C(=O)O1	3395.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O	3392.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)C(=O)O	3480.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O)C1O	3533.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O	3550.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C1O[Si](C)(C)C(C)(C)C	3546.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)C(=O)O	3679.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O	3548.1	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O	3664.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3640.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)C(=O)O)[Si](C)(C)C(C)(C)C	3737.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3508.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3534.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3492.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC1=O)C(=O)O	3613.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC1=O	3530.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O	3522.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C1O[Si](C)(C)C(C)(C)C	3527.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC1=O)C(=O)O	3653.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3642.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC1=O)C(=O)O	3718.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O)C1O	3855.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O	3660.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O	3652.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3727.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3658.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O	3754.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)C(=O)O	3771.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C1O	3872.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC1=O	3675.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3673.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3757.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O	3780.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C1O	3897.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3739.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)OC1N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O1	3886.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O)C(O)C2O)OC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3891.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3636.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3715.2	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3666.1	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3650.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O	3725.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3672.0	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)C(=O)O	3768.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3797.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O	3868.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4008.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)C(=O)O	3882.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4039.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4002.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC1=O	3785.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3841.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3829.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4009.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O	3873.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3799.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O	4021.4	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C1O[Si](C)(C)C(C)(C)C	4032.1	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3845.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4047.3	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(N2C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C1O[Si](C)(C)C(C)(C)C	4037.9	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4021.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3812.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3805.6	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3859.8	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC1=O)C(=O)O[Si](C)(C)C(C)(C)C	3811.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2)C(O)C(O)C1O	3998.5	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(CC(N)C(=O)O)C(=O)O2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3821.7	Semi standard non polar	33892256
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC1=O)C(=O)O	3874.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0609-9464000000-65d433c23d80236a12c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-0fai-2340019000-64a3cc587418989669dc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 10V, Positive-QTOF	splash10-01bi-0398000000-df9af5f7548437856951	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 20V, Positive-QTOF	splash10-00b9-3951000000-7d49e96af590d3272a46	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 40V, Positive-QTOF	splash10-0007-4790000000-572b69c2b81ab16c9ea9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 10V, Negative-QTOF	splash10-03ki-2792000000-8cdb8e2a02c9751bd27a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 20V, Negative-QTOF	splash10-00di-6973000000-b9e26cc7bba0dc8f531e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 40V, Negative-QTOF	splash10-03di-4900000000-b0e308088e668fa6c47a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 10V, Negative-QTOF	splash10-001i-0139000000-0d4a32d43bce894f17d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 20V, Negative-QTOF	splash10-0f6t-4911000000-dc5de7313d474ef4f82d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 40V, Negative-QTOF	splash10-005a-9500000000-543646e2df81060d2064	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 10V, Positive-QTOF	splash10-000i-0409000000-e03b55f3651bafe26d51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 20V, Positive-QTOF	splash10-056r-1900000000-fa7afedec1a4cb33cd30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 40V, Positive-QTOF	splash10-0k9b-9850000000-448d499458913120b289	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000493

KNApSAcK ID

Not Available

Chemspider ID

35032865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750866

PDB ID

Not Available

ChEBI ID

168589

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside (HMDB0029404)

MOL for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

3D MOL for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

3D SDF for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

3D-SDF for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

PDB for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

3D PDB for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

SMILES for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

INCHI for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

Structure for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

3D Structure for HMDB0029404 ((S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra