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Showing metabocard for Aminofructose 6-phosphate (HMDB0060436)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:20:43 UTC
Update Date2022-03-07 03:17:44 UTC
HMDB IDHMDB0060436
Secondary Accession Numbers
  • HMDB60436
Metabolite Identification
Common NameAminofructose 6-phosphate
DescriptionAminofructose 6-phosphate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Aminofructose 6-phosphate is a very strong basic compound (based on its pKa). Aminofructose 6-phosphate exists in all living organisms, ranging from bacteria to humans. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Structure
Data?1563866060
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060436 (Aminofructose 6-phosphate)


  Mrv0541 05161318202D          

 16 16  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  2  1  0  0  0  0
  4  9  1  6  0  0  0
 10  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060436 (Aminofructose 6-phosphate)

HMDB0060436
     RDKit          3D
Aminofructose 6-phosphate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.5210   -1.7335    0.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.5759    0.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2121   -0.8794    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4121   -1.4554    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    0.5064    0.0437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4745    0.4949   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    1.1536   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.2130   -0.3534 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4309   -0.0277   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    1.0970    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.2684    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    1.2120   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.5020   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -0.1590   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    1.4107   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.6345    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -2.5963    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -1.7348   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.1554    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.4876   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.7414    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    0.9658    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.5553   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.9934   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.3569    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -1.9185    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    0.1550   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    2.1391   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.9372    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.5170    1.1189 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
M  END
Download

3D SDF for HMDB0060436 (Aminofructose 6-phosphate)


  Mrv0541 05161318202D          

 16 16  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  2  1  0  0  0  0
  4  9  1  6  0  0  0
 10  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060436

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1

> <INCHI_KEY>
KYORZMSTOXVELJ-VRPWFDPXSA-N

> <FORMULA>
C6H14NO8P

> <MOLECULAR_WEIGHT>
259.151

> <EXACT_MASS>
259.045702941

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.280881058005917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-4-amino-3,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-4.0011290751767055

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.245457750347152

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2245164581783152

> <JCHEM_PKA_STRONGEST_BASIC>
8.202067340638257

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
48.8912

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminofructose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060436 (Aminofructose 6-phosphate)

HMDB0060436
     RDKit          3D
Aminofructose 6-phosphate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.5210   -1.7335    0.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.5759    0.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2121   -0.8794    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4121   -1.4554    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    0.5064    0.0437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4745    0.4949   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    1.1536   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.2130   -0.3534 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4309   -0.0277   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    1.0970    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.2684    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    1.2120   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.5020   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -0.1590   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    1.4107   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.6345    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -2.5963    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -1.7348   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.1554    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.4876   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.7414    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    0.9658    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.5553   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.9934   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.3569    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -1.9185    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    0.1550   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    2.1391   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.9372    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.5170    1.1189 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
M  END
Download

PDB for HMDB0060436 (Aminofructose 6-phosphate)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.770   1.651   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.477   2.904   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.090   3.224   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.957  -3.866   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.298  -1.715   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.806  -3.526   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -3.052  -2.621   0.000  0.00  0.00           P+0
CONECT    1    3   14                                                       
CONECT    2    6    8                                                       
CONECT    3    1    4   15                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    2    5   10   15                                             
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    1   16                                                       
CONECT   15    3    6                                                       
CONECT   16   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0060436 (Aminofructose 6-phosphate)

COMPND    HMDB0060436
HETATM    1  N1  UNL     1      -2.521  -1.733   0.372  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.683  -0.576   0.624  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.212  -0.879   0.358  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.412  -1.455   1.448  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.289   0.506   0.044  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.475   0.495  -0.897  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.561   1.154  -0.325  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.961   0.213  -0.353  1.00  0.00           P  
HETATM    9  O3  UNL     1       4.431  -0.028  -1.778  1.00  0.00           O  
HETATM   10  O4  UNL     1       5.162   1.097   0.464  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.667  -1.268   0.394  1.00  0.00           O  
HETATM   12  O6  UNL     1      -0.734   1.212  -0.547  1.00  0.00           O  
HETATM   13  C5  UNL     1      -1.906   0.502  -0.425  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.221  -0.159  -1.611  1.00  0.00           O  
HETATM   15  C6  UNL     1      -3.032   1.411  -0.013  1.00  0.00           C  
HETATM   16  O8  UNL     1      -4.171   0.635   0.146  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.988  -2.596   0.586  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.819  -1.735  -0.626  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.817  -0.155   1.633  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.117  -1.488  -0.555  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.520  -0.741   2.134  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.617   0.966   1.010  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.691  -0.555  -1.146  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.217   0.993  -1.865  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.773   1.357   1.349  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.379  -1.918   0.130  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.651   0.155  -2.363  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.220   2.139  -0.824  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.746   1.937   0.912  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.317   0.517   1.119  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   13   19
CONECT    3    4    5   20
CONECT    4   21
CONECT    5    6   12   22
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   25
CONECT   11   26
CONECT   12   13
CONECT   13   14   15
CONECT   14   27
CONECT   15   16   28   29
CONECT   16   30
END
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SMILES for HMDB0060436 (Aminofructose 6-phosphate)

N[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO
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INCHI for HMDB0060436 (Aminofructose 6-phosphate)

InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Amino-D-fructose 6-phosphateKegg
Amino-D-fructose 6-phosphoric acidGenerator
Aminofructose 6-phosphoric acidGenerator
{[(2R,3S,4S)-4-amino-3,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonateGenerator
Chemical FormulaC6H14NO8P
Average Molecular Weight259.151
Monoisotopic Molecular Weight259.045702941
IUPAC Name{[(2R,3S,4S)-4-amino-3,5-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid
Traditional Nameaminofructose 6-phosphate
CAS Registry NumberNot Available
SMILES
N[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO
InChI Identifier
InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1
InChI KeyKYORZMSTOXVELJ-VRPWFDPXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • C-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Amino saccharide
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Tetrahydrofuran
  • 1,3-aminoalcohol
  • Secondary alcohol
  • Hemiacetal
  • 1,2-aminoalcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Primary alcohol
  • Primary amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility29.4 g/LALOGPS
logP-2.6ALOGPS
logP-4ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)8.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area162.7 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.89 m³·mol⁻¹ChemAxon
Polarizability21.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.87931661259
DarkChem[M-H]-152.93431661259
DeepCCS[M+H]+151.82630932474
DeepCCS[M-H]-149.42930932474
DeepCCS[M-2H]-182.43530932474
DeepCCS[M+Na]+157.73830932474
AllCCS[M+H]+155.832859911
AllCCS[M+H-H2O]+152.332859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.132859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-148.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminofructose 6-phosphateN[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO2779.6Standard polar33892256
Aminofructose 6-phosphateN[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO2411.8Standard non polar33892256
Aminofructose 6-phosphateN[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO2298.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminofructose 6-phosphate,1TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](N)C(O)(CO)O[C@@H]1COP(=O)(O)O2252.9Semi standard non polar33892256
Aminofructose 6-phosphate,1TMS,isomer #2C[Si](C)(C)OC1(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N2277.7Semi standard non polar33892256
Aminofructose 6-phosphate,1TMS,isomer #3C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N2296.3Semi standard non polar33892256
Aminofructose 6-phosphate,1TMS,isomer #4C[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(CO)[C@@H](N)[C@@H]1O2317.7Semi standard non polar33892256
Aminofructose 6-phosphate,1TMS,isomer #5C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(O)CO2381.8Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](N)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O2264.6Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #10C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(CO)[C@@H](N)[C@@H]1O)O[Si](C)(C)C2313.7Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #11C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)CO2411.0Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #12C[Si](C)(C)N([C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(O)CO)[Si](C)(C)C2405.4Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #2C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1N2258.9Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](N)C(O)(CO)O[C@@H]1COP(=O)(O)O[Si](C)(C)C2305.4Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #4C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)OC1(O)CO2324.8Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #5C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N2273.6Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #6C[Si](C)(C)OC1(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N2332.6Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #7C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(CO)O[Si](C)(C)C2349.5Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #8C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N2334.3Semi standard non polar33892256
Aminofructose 6-phosphate,2TMS,isomer #9C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(O)CO[Si](C)(C)C2334.2Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #1C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1N2267.8Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #10C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(CO[Si](C)(C)C)O[Si](C)(C)C2346.5Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #11C[Si](C)(C)OC1(CO)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1N2328.5Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #12C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(CO)O[Si](C)(C)C2408.6Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #13C[Si](C)(C)OC1(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2390.0Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #14C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1N2327.9Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #15C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)CO[Si](C)(C)C2390.2Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #16C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2370.8Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #17C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)CO2398.7Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #18C[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(CO)[C@@H](N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O2449.5Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](N)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C2312.6Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #3C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)OC1(CO)O[Si](C)(C)C2321.9Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #4C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1N2316.3Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #5C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)OC1(O)CO[Si](C)(C)C2317.1Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #6C[Si](C)(C)O[C@H]1[C@H](N)C(O)(CO)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2296.0Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #7C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)CO2370.2Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #8C[Si](C)(C)O[C@H]1[C@H](N([Si](C)(C)C)[Si](C)(C)C)C(O)(CO)O[C@@H]1COP(=O)(O)O2357.4Semi standard non polar33892256
Aminofructose 6-phosphate,3TMS,isomer #9C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N2326.1Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #1C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1N2312.8Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #1C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1N2233.3Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #1C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1N3255.9Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #10C[Si](C)(C)O[C@H]1[C@H](N([Si](C)(C)C)[Si](C)(C)C)C(O)(CO)O[C@@H]1COP(=O)(O)O[Si](C)(C)C2386.6Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #10C[Si](C)(C)O[C@H]1[C@H](N([Si](C)(C)C)[Si](C)(C)C)C(O)(CO)O[C@@H]1COP(=O)(O)O[Si](C)(C)C2363.7Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #10C[Si](C)(C)O[C@H]1[C@H](N([Si](C)(C)C)[Si](C)(C)C)C(O)(CO)O[C@@H]1COP(=O)(O)O[Si](C)(C)C2912.1Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #11C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1N2337.7Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #11C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1N2242.7Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #11C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1N3167.2Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #12C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(CO[Si](C)(C)C)O[Si](C)(C)C2392.1Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #12C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(CO[Si](C)(C)C)O[Si](C)(C)C2273.4Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #12C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(CO[Si](C)(C)C)O[Si](C)(C)C2917.8Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #13C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2356.2Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #13C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2435.0Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #13C[Si](C)(C)OCC1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C3149.2Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #14C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(CO)O[Si](C)(C)C2400.1Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #14C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(CO)O[Si](C)(C)C2307.2Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #14C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(CO)O[Si](C)(C)C2721.4Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #15C[Si](C)(C)OC1(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2398.1Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #15C[Si](C)(C)OC1(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2436.9Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #15C[Si](C)(C)OC1(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2920.8Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #16C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)CO[Si](C)(C)C2401.5Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #16C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)CO[Si](C)(C)C2275.7Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #16C[Si](C)(C)N[C@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)CO[Si](C)(C)C2735.6Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #17C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2392.3Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #17C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2410.2Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #17C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C2910.9Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #18C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(CO)[C@@H](N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C2410.5Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #18C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(CO)[C@@H](N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C2417.4Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #18C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(CO)[C@@H](N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C2773.4Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #2C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)OC1(CO[Si](C)(C)C)O[Si](C)(C)C2311.5Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #2C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)OC1(CO[Si](C)(C)C)O[Si](C)(C)C2267.5Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #2C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)OC1(CO[Si](C)(C)C)O[Si](C)(C)C3087.6Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](N)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2310.4Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](N)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2246.4Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](N)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3071.2Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #4C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(CO)O[Si](C)(C)C2360.8Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #4C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(CO)O[Si](C)(C)C2259.1Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #4C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(CO)O[Si](C)(C)C2845.3Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #5C[Si](C)(C)O[C@H]1[C@H](N([Si](C)(C)C)[Si](C)(C)C)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O2361.1Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #5C[Si](C)(C)O[C@H]1[C@H](N([Si](C)(C)C)[Si](C)(C)C)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O2401.8Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #5C[Si](C)(C)O[C@H]1[C@H](N([Si](C)(C)C)[Si](C)(C)C)C(CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O3098.6Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #6C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1N2324.8Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #6C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1N2211.0Standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #6C[Si](C)(C)OCC1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1N3146.5Standard polar33892256
Aminofructose 6-phosphate,4TMS,isomer #7C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)CO[Si](C)(C)C2372.9Semi standard non polar33892256
Aminofructose 6-phosphate,4TMS,isomer #7C[Si](C)(C)N[C@H]1[C@H](O[