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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:50:49 UTC

Update Date

2021-09-26 22:58:49 UTC

HMDB ID

HMDB0248497

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Voglibosa

Description

Voglibosa belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group. Based on a literature review very few articles have been published on Voglibosa. This compound has been identified in human blood as reported by (PMID: 31557052 ). Voglibosa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Voglibosa 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

HMDB0248497
     RDKit          3D
Voglibosa
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.0817   -0.3114    2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.5126    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -0.8349   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -0.9498   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    0.3259   -1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.1599   -0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.4538    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7466    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.5882   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.8055   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.6840    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -1.6614    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.7315    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.8775   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.9051   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.5988    1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    1.5177   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    1.1006   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    0.4086    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -1.3030    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.4173    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.8427   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.6993   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -1.1192   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    0.3583   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    0.9937   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    0.8594    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.2337    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.5359   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -1.7059   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -2.6506    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -1.6373    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.0027    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.7893    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.5593   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.6535   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.9020    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    2.3831   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    1.8293   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  7  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END

  Mrv1652309112103512D          

 18 18  0  0  0  0            999 V2000
    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 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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248497

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2

> <INCHI_KEY>
FZNCGRZWXLXZSZ-UHFFFAOYSA-N

> <FORMULA>
C10H21NO7

> <MOLECULAR_WEIGHT>
267.278

> <EXACT_MASS>
267.13180202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.106014790825046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-4.852786626333334

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.265209747663402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45583891661365

> <JCHEM_PKA_STRONGEST_BASIC>
7.658290741647422

> <JCHEM_POLAR_SURFACE_AREA>
153.64

> <JCHEM_REFRACTIVITY>
59.546699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248497
     RDKit          3D
Voglibosa
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.0817   -0.3114    2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.5126    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -0.8349   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -0.9498   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    0.3259   -1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.1599   -0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.4538    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7466    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.5882   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.8055   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.6840    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -1.6614    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.7315    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.8775   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.9051   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.5988    1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    1.5177   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    1.1006   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    0.4086    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -1.3030    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.4173    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.8427   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.6993   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -1.1192   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    0.3583   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    0.9937   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    0.8594    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.2337    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.5359   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -1.7059   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -2.6506    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -1.6373    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.0027    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.7893    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.5593   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.6535   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.9020    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    2.3831   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    1.8293   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  7  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.427   4.976   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.057   3.670   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7    9                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0248497
HETATM    1  O1  UNL     1      -2.082  -0.311   2.218  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.977  -0.513   1.205  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.352  -0.835  -0.127  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.521  -0.950  -1.116  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.122   0.326  -1.161  1.00  0.00           O  
HETATM    6  N1  UNL     1      -1.486   0.160  -0.655  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.300   0.454   0.087  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.569  -0.747   0.172  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.004  -0.588  -0.149  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.249  -0.805  -1.517  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.819  -1.684   0.555  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.730  -1.661   1.906  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.610   0.731   0.211  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.765   0.878  -0.571  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.722   1.905  -0.096  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.431   2.599   1.080  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.435   1.518  -0.743  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.527   1.101  -2.046  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.327   0.409   2.851  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.704  -1.303   1.520  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.611   0.417   1.142  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.883  -1.843  -0.058  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.244  -1.699  -0.821  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.050  -1.119  -2.097  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.649   0.358  -2.008  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.040   0.994  -0.933  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.478   0.859   1.108  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.447  -1.234   1.190  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.146  -1.536  -0.517  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.950  -1.706  -1.798  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.396  -2.651   0.148  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.852  -1.637   0.133  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.150  -1.003   2.313  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.950   0.789   1.266  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.383   1.559  -0.215  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.213   2.654  -0.772  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.156   1.902   1.741  1.00  0.00           H  
HETATM   38  H20 UNL     1      -0.296   2.383  -0.743  1.00  0.00           H  
HETATM   39  H21 UNL     1       0.617   1.829  -2.705  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3   20   21
CONECT    3    4    6   22
CONECT    4    5   23   24
CONECT    5   25
CONECT    6    7   26
CONECT    7    8   17   27
CONECT    8    9   28   29
CONECT    9   10   11   13
CONECT   10   30
CONECT   11   12   31   32
CONECT   12   33
CONECT   13   14   15   34
CONECT   14   35
CONECT   15   16   17   36
CONECT   16   37
CONECT   17   18   38
CONECT   18   39
END

HMDB0248497
     RDKit          3D
Voglibosa
 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.0817   -0.3114    2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.5126    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -0.8349   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -0.9498   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    0.3259   -1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.1599   -0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.4538    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7466    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.5882   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.8055   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.6840    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -1.6614    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.7315    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.8775   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.9051   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.5988    1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    1.5177   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    1.1006   -2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    0.4086    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -1.3030    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.4173    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.8427   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.6993   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -1.1192   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    0.3583   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    0.9937   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    0.8594    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.2337    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.5359   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -1.7059   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -2.6506    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -1.6373    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.0027    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.7893    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.5593   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.6535   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.9020    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    2.3831   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    1.8293   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  7  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₂₁NO₇

Average Molecular Weight

267.278

Monoisotopic Molecular Weight

267.13180202

IUPAC Name

5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Traditional Name

5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

CAS Registry Number

Not Available

SMILES

OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2

InChI Key

FZNCGRZWXLXZSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Aminocyclitols

Alternative Parents

Substituents

Aminocyclitol
Cyclohexanol
Cyclohexylamine
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Polyol
Organic nitrogen compound
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organopnictogen compound
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-2.3	ALOGPS
logP	-4.9	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	153.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.55 m³·mol⁻¹	ChemAxon
Polarizability	26.11 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]+	162.094	30932474
DeepCCS	[M-H]-	159.736	30932474
DeepCCS	[M-2H]-	193.082	30932474
DeepCCS	[M+Na]+	168.47	30932474
AllCCS	[M+H]+	159.5	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	162.5	32859911
AllCCS	[M+Na]+	163.4	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	158.2	32859911
AllCCS	[M+HCOO]-	158.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Voglibosa	OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O	4303.3	Standard polar	33892256
Voglibosa	OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O	2513.8	Standard non polar	33892256
Voglibosa	OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O	2545.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Voglibosa,8TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)N(C1CC(CO[Si](C)(C)C)(O[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	2596.0	Semi standard non polar	33892256
Voglibosa,8TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)N(C1CC(CO[Si](C)(C)C)(O[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	2720.0	Standard non polar	33892256
Voglibosa,8TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)N(C1CC(CO[Si](C)(C)C)(O[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	2576.6	Standard polar	33892256
Voglibosa,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(CO)N(C1CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.0	Semi standard non polar	33892256
Voglibosa,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(CO)N(C1CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3370.6	Standard non polar	33892256
Voglibosa,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(CO)N(C1CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.3	Standard polar	33892256
Voglibosa,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)N(C1CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.3	Semi standard non polar	33892256
Voglibosa,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)N(C1CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3569.9	Standard non polar	33892256
Voglibosa,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)N(C1CC(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3380.3	Standard polar	33892256
Voglibosa,5TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(CO)NC1CC(CO[Si](C)(C)C(C)(C)C)(O[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	3489.3	Semi standard non polar	33892256
Voglibosa,5TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(CO)NC1CC(CO[Si](C)(C)C(C)(C)C)(O[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	3534.8	Standard non polar	33892256
Voglibosa,5TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(CO)NC1CC(CO[Si](C)(C)C(C)(C)C)(O[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	3237.9	Standard polar	33892256
Voglibosa,5TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(CO)N(C1CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3592.3	Semi standard non polar	33892256
Voglibosa,5TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(CO)N(C1CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3543.1	Standard non polar	33892256
Voglibosa,5TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(CO)N(C1CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3362.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (Non-derivatized) - 70eV, Positive	splash10-002s-1980000000-33cb901e6f81818552e5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Voglibosa GC-MS (TMS_2_16) - 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 - Voglibosa 10V, Positive-QTOF	splash10-014i-0090000000-96ef009448daa89a94dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voglibosa 20V, Positive-QTOF	splash10-00di-9180000000-393eff67c3726ac2c61a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voglibosa 40V, Positive-QTOF	splash10-00di-9200000000-8a27d4ca4bdc7c0b47c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voglibosa 10V, Negative-QTOF	splash10-014i-0090000000-247c6c97f730cbfb281d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voglibosa 20V, Negative-QTOF	splash10-014i-0290000000-f52101a9f96855a2f770	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Voglibosa 40V, Negative-QTOF	splash10-0rk9-7960000000-059ee9ff297f0b3d55bf	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	¹³C NMR Spectrum (1D, 1000 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	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	¹³C NMR Spectrum (1D, 300 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, 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	¹³C NMR Spectrum (1D, 500 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	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	¹H NMR Spectrum (1D, 700 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	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

5475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5677

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 Voglibosa (HMDB0248497)

MOL for HMDB0248497 (Voglibosa)

3D MOL for HMDB0248497 (Voglibosa)

3D SDF for HMDB0248497 (Voglibosa)

3D-SDF for HMDB0248497 (Voglibosa)

PDB for HMDB0248497 (Voglibosa)

3D PDB for HMDB0248497 (Voglibosa)

SMILES for HMDB0248497 (Voglibosa)

INCHI for HMDB0248497 (Voglibosa)

Structure for HMDB0248497 (Voglibosa)

3D Structure for HMDB0248497 (Voglibosa)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra