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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:41:26 UTC

Update Date

2021-09-24 10:41:26 UTC

HMDB ID

HMDB0304555

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DIBOA tetrahexose

Description

4-(C-hydroxycarbonimidoyl)-2-(trimethylazaniumyl)butanoate belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 4-(C-hydroxycarbonimidoyl)-2-(trimethylazaniumyl)butanoate.

Structure

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

HMDB0304555
     RDKit          3D
DIBOA tetrahexose
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4552   -1.5495    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.2835    0.1048 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8394   -0.5326   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    0.4747    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.4458    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.2054   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.6128    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.1202   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.3655   -1.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.3696    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.8347   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    2.0843   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.8760    0.3063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6414   -2.1954    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.3504    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.0353    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.4535   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.7680   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.2607   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.0638    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.1457   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.2274    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    0.5432    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.4202   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.2019    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.9284    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.5661   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.3007   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.7892    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
M  CHG  2   2   1  13  -1
M  END


  Mrv1652308141918262D          

 13 12  0  0  0  0            999 V2000
    6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
M  CHG  2  10   1  13  -1
M  END
> <DATABASE_ID>
HMDB0304555

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)C(CCC(O)=N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-10(2,3)6(8(12)13)4-5-7(9)11/h6H,4-5H2,1-3H3,(H2-,9,11,12,13)

> <INCHI_KEY>
SVUYPUKGGQUPJH-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.227

> <EXACT_MASS>
188.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.47783626192207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(C-hydroxycarbonimidoyl)-2-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-6.809570815455367

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.2035614670907555

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6009794238010757

> <JCHEM_PKA_STRONGEST_BASIC>
12.826500893045992

> <JCHEM_POLAR_SURFACE_AREA>
84.21

> <JCHEM_REFRACTIVITY>
80.8665

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(C-hydroxycarbonimidoyl)-2-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304555
     RDKit          3D
DIBOA tetrahexose
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4552   -1.5495    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.2835    0.1048 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8394   -0.5326   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    0.4747    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.4458    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.2054   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.6128    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.1202   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.3655   -1.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.3696    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.8347   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    2.0843   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.8760    0.3063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6414   -2.1954    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.3504    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.0353    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.4535   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.7680   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.2607   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.0638    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.1457   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.2274    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    0.5432    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.4202   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.2019    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.9284    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.5661   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.3007   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.7892    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
M  CHG  2   2   1  13  -1
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      11.288  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.725  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.286  -3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       9.955  -2.667   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0       4.620  -1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955  -5.747   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.287  -5.747   0.000  0.00  0.00           O-1
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8   10                                                  
CONECT    7    5    9   11                                                  
CONECT    8    6   12   13                                                  
CONECT    9    7                                                            
CONECT   10    1    2    3    6                                             
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0304555
HETATM    1  C1  UNL     1      -1.455  -1.549   0.822  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.504  -0.283   0.105  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -1.839  -0.533  -1.246  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.600   0.475   0.688  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.294   0.446   0.339  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.950  -0.205  -0.100  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.195   0.613   0.173  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.405  -0.120  -0.287  1.00  0.00           C  
HETATM    9  N2  UNL     1       4.189   0.366  -1.178  1.00  0.00           N  
HETATM   10  O1  UNL     1       3.740  -1.370   0.233  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.358   1.835  -0.164  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.177   2.084  -1.081  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.419   2.876   0.306  1.00  0.00           O1-
HETATM   14  H1  UNL     1      -0.641  -2.195   0.439  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.276  -1.350   1.884  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.441  -2.035   0.671  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.495  -1.454  -1.258  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.999  -0.768  -1.915  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.499   0.261  -1.705  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.205   1.064   1.512  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.070   1.146  -0.084  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.416  -0.227   1.027  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.256   0.543   1.467  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.892  -0.420  -1.210  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.151  -1.202   0.348  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.258   0.928   1.231  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.161   1.566  -0.428  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.029   1.301  -1.636  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.138  -1.789   0.916  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    5
CONECT    3   17   18   19
CONECT    4   20   21   22
CONECT    5    6   11   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   10
CONECT    9   28
CONECT   10   29
CONECT   11   12   12   13
END

HMDB0304555
     RDKit          3D
DIBOA tetrahexose
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4552   -1.5495    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.2835    0.1048 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8394   -0.5326   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    0.4747    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.4458    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.2054   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.6128    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.1202   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.3655   -1.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.3696    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.8347   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    2.0843   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.8760    0.3063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6414   -2.1954    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.3504    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.0353    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.4535   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.7680   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.2607   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.0638    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.1457   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.2274    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    0.5432    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.4202   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.2019    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.9284    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.5661   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.3007   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.7892    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
M  CHG  2   2   1  13  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(C-Hydroxycarbonimidoyl)-2-(trimethylazaniumyl)butanoic acid	Generator

Chemical Formula

C₈H₁₆N₂O₃

Average Molecular Weight

188.227

Monoisotopic Molecular Weight

188.116092383

IUPAC Name

4-(C-hydroxycarbonimidoyl)-2-(trimethylazaniumyl)butanoate

Traditional Name

4-(C-hydroxycarbonimidoyl)-2-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)C(CCC(O)=N)C([O-])=O

InChI Identifier

InChI=1S/C8H16N2O3/c1-10(2,3)6(8(12)13)4-5-7(9)11/h6H,4-5H2,1-3H3,(H2-,9,11,12,13)

InChI Key

SVUYPUKGGQUPJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Fatty acid
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	ALOGPS
logP	-6.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-0.6	ChemAxon
pKa (Strongest Basic)	12.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.87 m³·mol⁻¹	ChemAxon
Polarizability	19.48 Å³	ChemAxon
Number of Rings	0	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
AllCCS	[M+H]+	140.421	32859911
AllCCS	[M+H-H2O]+	136.871	32859911
AllCCS	[M+Na]+	144.669	32859911
AllCCS	[M+NH4]+	143.719	32859911
AllCCS	[M-H]-	148.182	32859911
AllCCS	[M+Na-2H]-	149.474	32859911
AllCCS	[M+HCOO]-	150.946	32859911
DeepCCS	[M+H]+	134.412	30932474
DeepCCS	[M-H]-	131.181	30932474
DeepCCS	[M-2H]-	168.101	30932474
DeepCCS	[M+Na]+	143.508	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DIBOA tetrahexose,2TMS,isomer #1	C[N+](C)(C)C(CCC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	1630.2	Semi standard non polar	33892256
DIBOA tetrahexose,2TMS,isomer #1	C[N+](C)(C)C(CCC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	1682.3	Standard non polar	33892256
DIBOA tetrahexose,2TMS,isomer #1	C[N+](C)(C)C(CCC(=N[Si](C)(C)C)O[Si](C)(C)C)C(=O)[O-]	1966.1	Standard polar	33892256
DIBOA tetrahexose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)[O-])[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	2106.0	Semi standard non polar	33892256
DIBOA tetrahexose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)[O-])[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	2096.9	Standard non polar	33892256
DIBOA tetrahexose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)[O-])[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	2119.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093491

KNApSAcK ID

Not Available

Chemspider ID

74915483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for DIBOA tetrahexose (HMDB0304555)

MOL for HMDB0304555 (DIBOA tetrahexose)

3D MOL for HMDB0304555 (DIBOA tetrahexose)

3D SDF for HMDB0304555 (DIBOA tetrahexose)

3D-SDF for HMDB0304555 (DIBOA tetrahexose)

PDB for HMDB0304555 (DIBOA tetrahexose)

3D PDB for HMDB0304555 (DIBOA tetrahexose)

SMILES for HMDB0304555 (DIBOA tetrahexose)

INCHI for HMDB0304555 (DIBOA tetrahexose)

Structure for HMDB0304555 (DIBOA tetrahexose)

3D Structure for HMDB0304555 (DIBOA tetrahexose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized