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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:35:52 UTC

Update Date

2022-09-22 18:35:09 UTC

HMDB ID

HMDB0030277

Secondary Accession Numbers

HMDB30277

Metabolite Identification

Common Name

Dihydromaleimide beta-D-glucoside

Description

Dihydromaleimide beta-D-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Dihydromaleimide beta-D-glucoside has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make dihydromaleimide beta-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydromaleimide beta-D-glucoside.

Structure

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

HMDB0030277
     RDKit          3D
Dihydromaleimide beta-D-glucoside
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.4995    2.1739    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.5514    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    1.8130   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    0.9866   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.0704   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    0.3109   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.7868   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.1365    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.2884    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.1735    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    1.4925    2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.4562    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    0.7593   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.4141   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.5887   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.7506   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.5395   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    0.4827    1.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    2.5767   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    0.9872   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.9814   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -1.6470   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.5463    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    1.6874    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.5810    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    1.3420    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -0.8981    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    0.6385   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -1.5633   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -3.1291   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.2741   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.2564   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.0815    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 18  1  0
 18  2  1  0
 16  7  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv0541 02241211252D          

 18 19  0  0  0  0            999 V2000
    2.0431    0.6006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    1.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030277

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO7/c12-3-4-7(14)8(15)9(16)10(17-4)18-6-2-1-5(13)11-6/h1-2,4,6-10,12,14-16H,3H2,(H,11,13)

> <INCHI_KEY>
CAXBOXWWAIDBMS-UHFFFAOYSA-N

> <FORMULA>
C10H15NO7

> <MOLECULAR_WEIGHT>
261.2286

> <EXACT_MASS>
261.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.089198776385366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.560937936

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.163831513268551

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.207447874029572

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19643210092865349

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
56.64039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,5-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030277
     RDKit          3D
Dihydromaleimide beta-D-glucoside
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.4995    2.1739    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.5514    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    1.8130   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    0.9866   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.0704   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    0.3109   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.7868   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.1365    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.2884    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.1735    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    1.4925    2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.4562    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    0.7593   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.4141   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.5887   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.7506   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.5395   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    0.4827    1.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    2.5767   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    0.9872   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.9814   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -1.6470   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.5463    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    1.6874    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.5810    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    1.3420    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -0.8981    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    0.6385   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -1.5633   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -3.1291   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.2741   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.2564   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.0815    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 18  1  0
 18  2  1  0
 16  7  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       3.814   1.121   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.373  -0.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.373  -3.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.814  -4.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.908  -1.720   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.498  -1.720   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.469   2.168   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.010   2.168   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.758   3.365   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.254   3.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   4.711   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.498   4.711   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.010  -0.523   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.758   0.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.254   0.822   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   2.168   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.498   2.168   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.002  -0.523   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    8   13   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   10   15   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0030277
HETATM    1  O1  UNL     1       4.499   2.174   1.740  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.780   1.551   0.920  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.729   1.813  -0.515  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.877   0.987  -1.086  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.252   0.070  -0.105  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.920   0.311  -0.046  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.100  -0.787  -0.201  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.585  -1.137   0.961  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.659  -0.288   1.101  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.317   1.173   1.197  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.504   1.492   2.256  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.702  -0.456   0.018  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.010   0.759  -0.559  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.085  -1.414  -1.011  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.808  -2.589  -0.314  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.762  -0.751  -1.420  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.195  -1.539  -2.406  1.00  0.00           O  
HETATM   18  N1  UNL     1       2.872   0.483   1.159  1.00  0.00           N  
HETATM   19  H1  UNL     1       4.315   2.577  -1.001  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.668   0.987  -2.140  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.542  -0.981  -0.270  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.826  -1.647  -0.344  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.123  -0.546   2.104  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.305   1.687   1.405  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.001   1.581   0.223  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.004   1.342   3.092  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.606  -0.898   0.467  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.404   0.639  -1.453  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.754  -1.563  -1.852  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.618  -3.129  -0.226  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.999   0.274  -1.778  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.357  -2.256  -2.029  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.703   0.081   2.113  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   18   21
CONECT    6    7
CONECT    7    8   16   22
CONECT    8    9
CONECT    9   10   12   23
CONECT   10   11   24   25
CONECT   11   26
CONECT   12   13   14   27
CONECT   13   28
CONECT   14   15   16   29
CONECT   15   30
CONECT   16   17   31
CONECT   17   32
CONECT   18   33
END

HMDB0030277
     RDKit          3D
Dihydromaleimide beta-D-glucoside
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.4995    2.1739    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.5514    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    1.8130   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    0.9866   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.0704   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    0.3109   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.7868   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.1365    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.2884    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.1735    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    1.4925    2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.4562    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    0.7593   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.4141   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.5887   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.7506   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.5395   -2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    0.4827    1.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    2.5767   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    0.9872   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.9814   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -1.6470   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.5463    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    1.6874    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.5810    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    1.3420    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -0.8981    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    0.6385   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -1.5633   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -3.1291   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.2741   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.2564   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.0815    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  5 18  1  0
 18  2  1  0
 16  7  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dihydromaleimide b-D-glucoside	Generator
Dihydromaleimide β-D-glucoside	Generator
Isosuccinimide b-D-glucoside	HMDB

Chemical Formula

C₁₀H₁₅NO₇

Average Molecular Weight

261.2286

Monoisotopic Molecular Weight

261.084851839

IUPAC Name

5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,5-dihydro-1H-pyrrol-2-one

Traditional Name

5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,5-dihydropyrrol-2-one

CAS Registry Number

26696-59-3

SMILES

OCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C10H15NO7/c12-3-4-7(14)8(15)9(16)10(17-4)18-6-2-1-5(13)11-6/h1-2,4,6-10,12,14-16H,3H2,(H,11,13)

InChI Key

CAXBOXWWAIDBMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Cyclic carboximidic acid
Secondary alcohol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 188 °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	235 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.6	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	10.21	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.64 m³·mol⁻¹	ChemAxon
Polarizability	24.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	160.603	31661259
DarkChem	[M-H]-	156.164	31661259
DeepCCS	[M+H]+	155.41	30932474
DeepCCS	[M-H]-	153.052	30932474
DeepCCS	[M-2H]-	185.999	30932474
DeepCCS	[M+Na]+	161.503	30932474
AllCCS	[M+H]+	160.1	32859911
AllCCS	[M+H-H2O]+	156.4	32859911
AllCCS	[M+NH4]+	163.6	32859911
AllCCS	[M+Na]+	164.6	32859911
AllCCS	[M-H]-	156.3	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	156.0	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. Predicted by Afia on May 17, 2022.	1.69 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9535 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	137.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1128.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	268.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	51.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	259.0 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	283.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	436.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	658.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	84.2 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	1021.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	522.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	313.3 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	271.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydromaleimide beta-D-glucoside	OCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O	3959.7	Standard polar	33892256
Dihydromaleimide beta-D-glucoside	OCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O	2390.1	Standard non polar	33892256
Dihydromaleimide beta-D-glucoside	OCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O	2530.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydromaleimide beta-D-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O)C1O	2595.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2C=CC(=O)N2)OC(CO)C(O)C1O	2562.2	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CC(=O)N2)C1O	2567.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O)C1O	2578.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TMS,isomer #5	C[Si](C)(C)N1C(=O)C=CC1OC1OC(CO)C(O)C(O)C1O	2584.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C)C(O)C1O	2580.7	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O)C1O	2569.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O[Si](C)(C)C)C1O	2593.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O)C1O[Si](C)(C)C	2602.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O)C(O)C1O	2568.5	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C)C1O	2551.4	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1C(OC2C=CC(=O)N2)OC(CO)C(O)C1O[Si](C)(C)C	2560.8	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1C(OC2C=CC(=O)N2[Si](C)(C)C)OC(CO)C(O)C1O	2568.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O)C1O[Si](C)(C)C	2559.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C)C1O	2567.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2551.5	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2546.8	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2562.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2562.2	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2578.5	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2567.9	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2564.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2542.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2547.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TMS,isomer #9	C[Si](C)(C)OC1C(OC2C=CC(=O)N2[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	2552.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2528.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2538.5	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2553.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2552.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2538.0	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2549.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2469.8	Standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O)C1O	2827.9	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2C=CC(=O)N2)OC(CO)C(O)C1O	2807.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CC(=O)N2)C1O	2811.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O)C1O	2814.2	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=O)C=CC1OC1OC(CO)C(O)C(O)C1O	2875.7	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3040.8	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O)C1O	3061.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3056.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3052.8	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3074.8	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C(C)(C)C)C1O	3032.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2C=CC(=O)N2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3049.7	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	3071.5	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O)C1O[Si](C)(C)C(C)(C)C	3045.2	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C1O	3069.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3253.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3269.8	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3254.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3260.9	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3264.7	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3273.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3256.4	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3262.2	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3268.6	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3278.7	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2)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	3456.7	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[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	3458.2	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[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	3464.5	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[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	3460.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C=CC(=O)N2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3454.3	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[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	3626.1	Semi standard non polar	33892256
Dihydromaleimide beta-D-glucoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C=CC(=O)N2[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	3303.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromaleimide beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ff3-7960000000-23c26d260a864e6387f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromaleimide beta-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001r-4111690000-3cae227f3b8bedd745ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromaleimide beta-D-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 - Dihydromaleimide beta-D-glucoside 10V, Positive-QTOF	splash10-0ikc-2390000000-f6785ebaa9fbd2d824a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 20V, Positive-QTOF	splash10-0ue9-7910000000-08a108de8ae8a1d14cce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 40V, Positive-QTOF	splash10-001i-9200000000-bf3ebd15a24b573b7035	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 10V, Negative-QTOF	splash10-03di-7490000000-d67e41cc000fed464994	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 20V, Negative-QTOF	splash10-03fu-9730000000-9350cc4e6b902945c3e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 40V, Negative-QTOF	splash10-0005-9100000000-9a71d2f5e059d8611eea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 10V, Positive-QTOF	splash10-03di-0290000000-bfaddef3cf7d35741b06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 20V, Positive-QTOF	splash10-01q9-9630000000-7caf220ed20b223b5ee1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 40V, Positive-QTOF	splash10-0udi-9600000000-71cf88c17fd3bc610099	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 10V, Negative-QTOF	splash10-01qa-9050000000-545c6799011dc4ebd499	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 20V, Negative-QTOF	splash10-001i-9110000000-ae69bbcbbf9cc0f1837e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromaleimide beta-D-glucoside 40V, Negative-QTOF	splash10-0006-9000000000-9242ed64244102ba6f75	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB002110

KNApSAcK ID

C00054364

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77879498

PDB ID

Not Available

ChEBI ID

176486

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 Dihydromaleimide beta-D-glucoside (HMDB0030277)

MOL for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

3D MOL for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

3D SDF for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

3D-SDF for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

PDB for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

3D PDB for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

SMILES for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

INCHI for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

Structure for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

3D Structure for HMDB0030277 (Dihydromaleimide beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra