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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:36:32 UTC

Update Date

2021-09-26 22:59:46 UTC

HMDB ID

HMDB0249119

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-D-Glucopyranosylurea

Description

N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamimidic acid belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-d-glucopyranosylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-D-Glucopyranosylurea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249119
     RDKit          3D
beta-D-Glucopyranosylurea
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3593   -1.3061   -0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.1460    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.7596    1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.2899   -0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.1110   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.5721   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.7517   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -1.5168   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -1.7607   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.6277    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    0.6051    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.3428    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    2.6551    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    1.3186    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.2325   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9885    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.7757   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.2142   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.7311    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -1.3061    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -2.4437   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -0.8925   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -2.7527   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.1910   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.2782    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.8394    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    3.1715    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.5455    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.0828   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1652309112105362D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249119

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O6/c8-7(14)9-6-5(13)4(12)3(11)2(1-10)15-6/h2-6,10-13H,1H2,(H3,8,9,14)

> <INCHI_KEY>
FKWQEFWENKGUGF-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O6

> <MOLECULAR_WEIGHT>
222.197

> <EXACT_MASS>
222.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21619128443526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-3.5541199453333334

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.628349518593673

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.078855081458427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6556752701880098

> <JCHEM_POLAR_SURFACE_AREA>
145.27

> <JCHEM_REFRACTIVITY>
45.70139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249119
     RDKit          3D
beta-D-Glucopyranosylurea
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3593   -1.3061   -0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.1460    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.7596    1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.2899   -0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.1110   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.5721   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.7517   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -1.5168   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -1.7607   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.6277    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    0.6051    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.3428    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    2.6551    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    1.3186    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.2325   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9885    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.7757   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.2142   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.7311    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -1.3061    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -2.4437   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -0.8925   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -2.7527   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.1910   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.2782    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.8394    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    3.1715    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.5455    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.0828   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0249119
HETATM    1  N1  UNL     1       4.359  -1.306  -0.389  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.051  -1.146   0.121  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.709  -1.760   1.144  1.00  0.00           O  
HETATM    4  N2  UNL     1       2.150  -0.290  -0.541  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.820  -0.111  -0.045  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.119  -0.572  -0.968  1.00  0.00           O  
HETATM    7  C3  UNL     1      -1.320  -0.752  -0.249  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.255  -1.517  -1.155  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.478  -1.761  -0.566  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.843   0.628   0.055  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.073   0.605   0.684  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.860   1.343   0.943  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.303   2.655   1.148  1.00  0.00           O  
HETATM   14  C7  UNL     1       0.543   1.319   0.376  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.735   2.232  -0.625  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.222  -0.988   0.091  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.479  -1.776  -1.312  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.455   0.214  -1.396  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.666  -0.731   0.883  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.170  -1.306   0.684  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.745  -2.444  -1.490  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.381  -0.892  -2.080  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.552  -2.753  -0.436  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.861   1.191  -0.915  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.104   1.278   1.402  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.793   0.839   1.946  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.701   3.172   1.719  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.263   1.546   1.198  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.104   3.083  -0.227  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    4
CONECT    4    5   18
CONECT    5    6   14   19
CONECT    6    7
CONECT    7    8   10   20
CONECT    8    9   21   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   14   26
CONECT   13   27
CONECT   14   15   28
CONECT   15   29
END

HMDB0249119
     RDKit          3D
beta-D-Glucopyranosylurea
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3593   -1.3061   -0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.1460    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.7596    1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -0.2899   -0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.1110   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.5721   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -0.7517   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -1.5168   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -1.7607   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.6277    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    0.6051    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.3428    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    2.6551    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    1.3186    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.2325   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9885    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.7757   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.2142   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.7311    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -1.3061    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -2.4437   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -0.8925   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -2.7527   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.1910   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.2782    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.8394    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    3.1715    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.5455    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.0828   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamimidate	Generator
b-D-Glucopyranosylurea	Generator
Β-D-glucopyranosylurea	Generator

Chemical Formula

C₇H₁₄N₂O₆

Average Molecular Weight

222.197

Monoisotopic Molecular Weight

222.085186179

IUPAC Name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylurea

CAS Registry Number

Not Available

SMILES

NC(=O)NC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C7H14N2O6/c8-7(14)9-6-5(13)4(12)3(11)2(1-10)15-6/h2-6,10-13H,1H2,(H3,8,9,14)

InChI Key

FKWQEFWENKGUGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Oxane
Carbonic acid derivative
Secondary alcohol
Urea
Polyol
Oxacycle
Organoheterocyclic compound
Primary alcohol
Alcohol
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	-3	ALOGPS
logP	-3.6	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	145.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.7 m³·mol⁻¹	ChemAxon
Polarizability	20.22 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	151.484	30932474
DeepCCS	[M-H]-	149.126	30932474
DeepCCS	[M-2H]-	183.964	30932474
DeepCCS	[M+Na]+	158.656	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	154.0	32859911
AllCCS	[M+Na]+	155.0	32859911
AllCCS	[M-H]-	143.7	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Glucopyranosylurea	NC(=O)NC1OC(CO)C(O)C(O)C1O	3692.7	Standard polar	33892256
beta-D-Glucopyranosylurea	NC(=O)NC1OC(CO)C(O)C(O)C1O	2048.9	Standard non polar	33892256
beta-D-Glucopyranosylurea	NC(=O)NC1OC(CO)C(O)C(O)C1O	2400.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Glucopyranosylurea,5TMS,isomer #1	C[Si](C)(C)NC(=O)NC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2290.9	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #1	C[Si](C)(C)NC(=O)NC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2237.3	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #1	C[Si](C)(C)NC(=O)NC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2569.5	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #10	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2306.1	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #10	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2430.2	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #10	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2732.5	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #11	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2307.4	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #11	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2431.8	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #11	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2709.1	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2251.8	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2303.9	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #12	C[Si](C)(C)OC1C(CO)OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2621.9	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #13	C[Si](C)(C)NC(=O)N(C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2228.0	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #13	C[Si](C)(C)NC(=O)N(C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2257.8	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #13	C[Si](C)(C)NC(=O)N(C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2570.5	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2302.8	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2436.9	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2709.8	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2296.9	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2390.2	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2661.7	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2304.4	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2403.3	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2680.3	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N(C(N)=O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2213.3	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N(C(N)=O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2195.9	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N(C(N)=O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2880.3	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #3	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2296.9	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #3	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2345.2	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #3	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2695.1	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #4	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2241.6	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #4	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2297.5	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #4	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2638.1	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #5	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2293.3	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #5	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2366.0	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #5	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2759.2	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #6	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2243.9	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #6	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2312.0	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #6	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2670.4	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #7	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2305.3	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #7	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2437.5	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #7	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2713.7	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #8	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2298.0	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #8	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2300.6	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #8	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2699.8	Standard polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #9	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2256.3	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #9	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2271.5	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TMS,isomer #9	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2622.1	Standard polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #1	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2308.3	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #1	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2356.3	Standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #1	C[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2446.3	Standard polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #2	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2303.0	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #2	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2318.9	Standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #2	C[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2373.3	Standard polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #3	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2339.3	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #3	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2455.6	Standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #3	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2471.6	Standard polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #4	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2338.3	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #4	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2482.7	Standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #4	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2499.4	Standard polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #5	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2341.7	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #5	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2432.5	Standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #5	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2466.3	Standard polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2329.5	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2420.3	Standard non polar	33892256
beta-D-Glucopyranosylurea,6TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2417.4	Standard polar	33892256
beta-D-Glucopyranosylurea,7TMS,isomer #1	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2390.2	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,7TMS,isomer #1	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2470.8	Standard non polar	33892256
beta-D-Glucopyranosylurea,7TMS,isomer #1	C[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2321.9	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC1OC(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)C1O[Si](C)(C)C(C)(C)C	3339.9	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC1OC(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)C1O[Si](C)(C)C(C)(C)C	3104.0	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC1OC(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)C1O[Si](C)(C)C(C)(C)C	2993.2	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3348.9	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3297.4	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3072.7	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3328.8	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3318.3	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3069.6	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3320.7	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3197.1	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2985.2	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO)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)[Si](C)(C)C(C)(C)C	3249.0	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO)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)[Si](C)(C)C(C)(C)C	3135.9	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO)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)[Si](C)(C)C(C)(C)C	2991.8	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3339.4	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3306.0	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3058.6	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3333.7	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3250.0	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3025.9	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3344.6	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3263.7	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3037.6	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N(C(N)=O)[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)C1O[Si](C)(C)C(C)(C)C	3229.1	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N(C(N)=O)[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)C1O[Si](C)(C)C(C)(C)C	3081.4	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N(C(N)=O)[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)C1O[Si](C)(C)C(C)(C)C	3276.1	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[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)C1O	3343.4	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[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)C1O	3247.0	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[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)C1O	3035.0	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3267.8	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.6	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.1	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3348.7	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3290.0	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3073.9	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.6	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.2	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3060.5	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3330.1	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3319.2	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3072.8	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3355.6	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3212.4	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3039.3	Standard polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(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)C1O)[Si](C)(C)C(C)(C)C	3270.8	Semi standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(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)C1O)[Si](C)(C)C(C)(C)C	3165.5	Standard non polar	33892256
beta-D-Glucopyranosylurea,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)N(C1OC(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)C1O)[Si](C)(C)C(C)(C)C	3029.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lyo-6920000000-cb41f87bb096457c7e61	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosylurea GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - beta-D-Glucopyranosylurea 10V, Positive-QTOF	splash10-00di-0090000000-26990f202cdcf1baa5bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosylurea 20V, Positive-QTOF	splash10-05fr-4690000000-b4a2b4b6adf689a62c5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosylurea 40V, Positive-QTOF	splash10-03kc-9100000000-b9479d86a5235b5bfd99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosylurea 10V, Negative-QTOF	splash10-00di-3590000000-845f8f0aabcbf55eabfc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosylurea 20V, Negative-QTOF	splash10-052f-9210000000-c95ffc7abef3f373099e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosylurea 40V, Negative-QTOF	splash10-0006-9000000000-79a37dc998163c8b850c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

261188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

295936

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for beta-D-Glucopyranosylurea (HMDB0249119)

MOL for HMDB0249119 (beta-D-Glucopyranosylurea)

3D MOL for HMDB0249119 (beta-D-Glucopyranosylurea)

3D SDF for HMDB0249119 (beta-D-Glucopyranosylurea)

3D-SDF for HMDB0249119 (beta-D-Glucopyranosylurea)

PDB for HMDB0249119 (beta-D-Glucopyranosylurea)

3D PDB for HMDB0249119 (beta-D-Glucopyranosylurea)

SMILES for HMDB0249119 (beta-D-Glucopyranosylurea)

INCHI for HMDB0249119 (beta-D-Glucopyranosylurea)

Structure for HMDB0249119 (beta-D-Glucopyranosylurea)

3D Structure for HMDB0249119 (beta-D-Glucopyranosylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra