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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:20:39 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0062800

Secondary Accession Numbers

HMDB62800

Metabolite Identification

Common Name

6-phosphonatooxy-D-gluconate

Description

6-phosphonatooxy-D-gluconate, also known as 6-phospho-D-gluconic acid, belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Based on a literature review very few articles have been published on 6-phosphonatooxy-D-gluconate.

Structure

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

HMDB0062800
     RDKit          3D
6-phosphonatooxy-D-gluconate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.3993   -0.6507   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.1574   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.8002    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -0.6443   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -1.5714   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.3017    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.4011    0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.3405    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.0405    2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.9237    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.7209    1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.5231    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.6382   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.0636   -0.8908 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5637   -0.4339   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.8215    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    1.3851   -2.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    1.7147    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.1999   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.4651   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -1.6981   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -3.2610    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -0.0845    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.7538    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.4408   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.5099    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.1709   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.0172    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.5715    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.6788   -2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

  Mrv1652305171803032D          

 17 16  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  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
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 O   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
    3.1895    2.6664    0.0000 O   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
    3.9039    0.6039    0.0000 O   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
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062800

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(COP(O)(O)=O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)

> <INCHI_KEY>
BIRSGZKFKXLSJQ-UHFFFAOYSA-N

> <FORMULA>
C6H13O10P

> <MOLECULAR_WEIGHT>
276.134

> <EXACT_MASS>
276.024633617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.338188924494023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.533310342

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4439499496677928

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4859275426968526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395749600526454

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.143899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-phosphogluconate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062800
     RDKit          3D
6-phosphonatooxy-D-gluconate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.3993   -0.6507   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.1574   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.8002    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -0.6443   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -1.5714   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.3017    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.4011    0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.3405    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.0405    2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.9237    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.7209    1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.5231    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.6382   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.0636   -0.8908 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5637   -0.4339   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.8215    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    1.3851   -2.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    1.7147    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.1999   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.4651   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -1.6981   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -3.2610    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -0.0845    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.7538    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.4408   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.5099    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.1709   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.0172    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.5715    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.6788   -2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       0.619   3.437   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      -0.715   4.207   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.151   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.389   4.771   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15   16                                             
CONECT    6    5                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0062800
HETATM    1  O1  UNL     1      -4.399  -0.651  -0.780  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.318  -0.157  -0.351  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.354   0.800   0.612  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.045  -0.644  -0.920  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.323  -1.571  -1.964  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.179  -1.302   0.112  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.816  -2.401   0.694  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.818  -0.341   1.194  1.00  0.00           C  
HETATM    9  O5  UNL     1       0.050  -1.040   2.062  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.145   0.924   0.699  1.00  0.00           C  
HETATM   11  O6  UNL     1       0.158   1.721   1.818  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.194   0.523   0.117  1.00  0.00           C  
HETATM   13  O7  UNL     1       1.942   1.638  -0.261  1.00  0.00           O  
HETATM   14  P1  UNL     1       3.403   1.064  -0.891  1.00  0.00           P  
HETATM   15  O8  UNL     1       3.564  -0.434  -0.629  1.00  0.00           O  
HETATM   16  O9  UNL     1       4.649   1.821   0.000  1.00  0.00           O  
HETATM   17  O10 UNL     1       3.551   1.385  -2.538  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.814   1.715   0.518  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.546   0.200  -1.428  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.294  -2.465  -1.559  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.232  -1.698  -0.341  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.388  -3.261   0.455  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.683  -0.084   1.852  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.544  -1.754   1.570  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.783   1.441  -0.021  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.686   2.510   1.584  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.052  -0.171  -0.720  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.748  -0.017   0.911  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.471   1.572   0.951  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.126   0.679  -2.927  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7    8   21
CONECT    7   22
CONECT    8    9   10   23
CONECT    9   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   27   28
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   29
CONECT   17   30
END

HMDB0062800
     RDKit          3D
6-phosphonatooxy-D-gluconate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.3993   -0.6507   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.1574   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.8002    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -0.6443   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -1.5714   -1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.3017    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.4011    0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.3405    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.0405    2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.9237    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.7209    1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.5231    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.6382   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.0636   -0.8908 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5637   -0.4339   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.8215    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    1.3851   -2.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    1.7147    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.1999   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.4651   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -1.6981   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -3.2610    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -0.0845    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.7538    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.4408   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.5099    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.1709   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.0172    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.5715    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.6788   -2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Phosphonatooxy-D-gluconic acid	Generator
2,3,4,5-Tetrahydroxy-6-(phosphonooxy)hexanoate	HMDB
6-Phospho-D-gluconate	HMDB
6-Phospho-D-gluconic acid	HMDB

Chemical Formula

C₆H₁₃O₁₀P

Average Molecular Weight

276.134

Monoisotopic Molecular Weight

276.024633617

IUPAC Name

2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

Traditional Name

6-phosphogluconate

CAS Registry Number

Not Available

SMILES

OC(COP(O)(O)=O)C(O)C(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)

InChI Key

BIRSGZKFKXLSJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Hexose monosaccharide
Monosaccharide phosphate
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Monoalkyl phosphate
Alpha-hydroxy acid
Hydroxy acid
Fatty acyl
Fatty acid
Alkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062800)

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	73.6 g/l	ALOGPS
LogP	-1.79	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-3.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.14 m³·mol⁻¹	ChemAxon
Polarizability	21.34 Å³	ChemAxon
Number of Rings	0	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]+	146.121	30932474
DeepCCS	[M-H]-	143.763	30932474
DeepCCS	[M-2H]-	177.154	30932474
DeepCCS	[M+Na]+	152.625	30932474
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	161.3	32859911
AllCCS	[M+Na]+	162.1	32859911
AllCCS	[M-H]-	149.5	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-phosphonatooxy-D-gluconate	OC(COP(O)(O)=O)C(O)C(O)C(O)C(O)=O	3565.0	Standard polar	33892256
6-phosphonatooxy-D-gluconate	OC(COP(O)(O)=O)C(O)C(O)C(O)C(O)=O	2063.3	Standard non polar	33892256
6-phosphonatooxy-D-gluconate	OC(COP(O)(O)=O)C(O)C(O)C(O)C(O)=O	2398.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-phosphonatooxy-D-gluconate,1TMS,isomer #1	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)C(O)C(=O)O	2449.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TMS,isomer #2	C[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O)C(O)C(=O)O	2455.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TMS,isomer #3	C[Si](C)(C)OC(C(O)C(=O)O)C(O)C(O)COP(=O)(O)O	2460.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TMS,isomer #4	C[Si](C)(C)OC(C(=O)O)C(O)C(O)C(O)COP(=O)(O)O	2461.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)C(O)C(O)C(O)COP(=O)(O)O	2431.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OCC(O)C(O)C(O)C(O)C(=O)O	2444.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #1	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(O)C(O)C(=O)O	2483.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #10	C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2454.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2424.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #12	C[Si](C)(C)OC(C(O)C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2458.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O)C(O)COP(=O)(O)O	2441.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #14	C[Si](C)(C)OC(C(=O)O)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2473.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(O)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2442.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC(O)C(O)C(O)C(O)C(=O)O)O[Si](C)(C)C	2461.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #2	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C)C(O)C(=O)O	2460.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #3	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)C(O[Si](C)(C)C)C(=O)O	2478.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2453.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #5	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O)C(O)C(=O)O	2476.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #6	C[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O[Si](C)(C)C)C(O)C(=O)O	2449.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #7	C[Si](C)(C)OC(C(=O)O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2461.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2444.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TMS,isomer #9	C[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C)C(O)C(O)C(=O)O	2464.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #1	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2447.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2409.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #11	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C(O)C(=O)O	2396.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #12	C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2436.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2391.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #14	C[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2433.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #15	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2401.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #16	C[Si](C)(C)OC(C(=O)O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2452.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2419.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #18	C[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C(=O)O	2385.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2388.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #2	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)O	2471.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #20	C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2430.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2392.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #22	C[Si](C)(C)OC(C(O)C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2353.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2376.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #24	C[Si](C)(C)OC(C(=O)O)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2367.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #25	C[Si](C)(C)OC(=O)C(O)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2357.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2430.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #4	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(=O)O	2458.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #5	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2449.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2407.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #7	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(=O)O	2446.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2416.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TMS,isomer #9	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(=O)O	2470.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #1	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2385.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2375.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #11	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(=O)O	2358.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2377.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #13	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(=O)O	2395.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)C(O)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2359.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2342.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #16	C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2373.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2362.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #18	C[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2350.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #19	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2374.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2355.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #20	C[Si](C)(C)OC(C(=O)O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2392.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2395.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2351.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #23	C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2361.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2367.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2350.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #3	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2371.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2362.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #5	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)O	2399.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2379.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #7	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(=O)O	2377.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2344.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TMS,isomer #9	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2388.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2312.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2381.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2367.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2332.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #13	C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2377.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2363.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2378.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2352.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #2	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2366.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2334.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #4	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2354.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2348.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #6	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)O	2393.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2365.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2338.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TMS,isomer #9	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2376.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2309.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2396.9	Standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2730.8	Standard polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #2	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2356.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #2	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2394.2	Standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #2	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2633.6	Standard polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2328.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2412.5	Standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2624.1	Standard polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2329.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2412.4	Standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2627.6	Standard polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2329.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2415.1	Standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2645.9	Standard polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2322.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2407.6	Standard non polar	33892256
6-phosphonatooxy-D-gluconate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2631.5	Standard polar	33892256
6-phosphonatooxy-D-gluconate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2355.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2458.1	Standard non polar	33892256
6-phosphonatooxy-D-gluconate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2558.2	Standard polar	33892256
6-phosphonatooxy-D-gluconate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)C(O)C(=O)O	2703.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O)C(O)C(=O)O	2711.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)C(=O)O)C(O)C(O)COP(=O)(O)O	2701.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(O)C(O)COP(=O)(O)O	2705.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O)C(O)COP(=O)(O)O	2681.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(O)C(O)C(O)C(O)C(=O)O	2676.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O	2904.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2857.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2819.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(O)C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2860.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)COP(=O)(O)O	2841.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2867.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2852.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OCC(O)C(O)C(O)C(O)C(=O)O)O[Si](C)(C)C(C)(C)C	2852.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2863.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2892.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2854.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(=O)O	2893.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2860.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2862.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2847.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O	2893.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2966.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3004.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(=O)O	3020.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2958.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2951.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2995.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2978.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3025.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3021.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O	3025.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2940.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2992.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2984.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2980.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(C(O)C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2987.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2987.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3003.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2999.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3005.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O	3023.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2959.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2951.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2999.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2992.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3031.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3125.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3159.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[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)C(O)C(=O)O	3165.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3161.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3187.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3168.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	3124.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3147.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3154.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3163.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3171.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3136.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3197.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3185.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3122.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3135.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3139.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3152.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3146.8	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3147.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(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)C(=O)O	3186.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3173.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O	3184.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3129.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3153.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3303.6	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3364.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3363.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3330.7	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3353.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3344.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3365.3	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3323.1	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3347.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3345.0	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3366.5	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3359.9	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(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)C(=O)O	3389.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3372.2	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.4	Semi standard non polar	33892256
6-phosphonatooxy-D-gluconate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[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)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3359.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-phosphonatooxy-D-gluconate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-phosphonatooxy-D-gluconate 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 - 6-phosphonatooxy-D-gluconate 10V, Positive-QTOF	splash10-056r-2590000000-d66fe675f87c3dc06c46	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 20V, Positive-QTOF	splash10-0a4m-9810000000-ef77038c04200a4c7a24	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 40V, Positive-QTOF	splash10-06vj-9300000000-f016a48dc58776ce8733	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 10V, Negative-QTOF	splash10-00b9-9730000000-e8a1db94346025788a35	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 20V, Negative-QTOF	splash10-004i-9200000000-134f2a88a696fe377057	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 40V, Negative-QTOF	splash10-004i-9000000000-f548676dc8feb6acf097	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 10V, Negative-QTOF	splash10-0a70-3190000000-97f477f7cb6e9779c5ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 20V, Negative-QTOF	splash10-0002-9100000000-6cfa60f6a3c0a6ad4680	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 40V, Negative-QTOF	splash10-004i-9000000000-9bbc041a48805948beff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 10V, Positive-QTOF	splash10-004i-2790000000-6227f8270e7ff4db8cca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 20V, Positive-QTOF	splash10-0002-9100000000-04fcb78cfc15514330b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-phosphonatooxy-D-gluconate 40V, Positive-QTOF	splash10-0002-9000000000-5d72636efd88183ee6f2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

422

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 6-phosphonatooxy-D-gluconate (HMDB0062800)

MOL for HMDB0062800 (6-phosphonatooxy-D-gluconate)

3D MOL for HMDB0062800 (6-phosphonatooxy-D-gluconate)

3D SDF for HMDB0062800 (6-phosphonatooxy-D-gluconate)

3D-SDF for HMDB0062800 (6-phosphonatooxy-D-gluconate)

PDB for HMDB0062800 (6-phosphonatooxy-D-gluconate)

3D PDB for HMDB0062800 (6-phosphonatooxy-D-gluconate)

SMILES for HMDB0062800 (6-phosphonatooxy-D-gluconate)

INCHI for HMDB0062800 (6-phosphonatooxy-D-gluconate)

Structure for HMDB0062800 (6-phosphonatooxy-D-gluconate)

3D Structure for HMDB0062800 (6-phosphonatooxy-D-gluconate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra