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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:45:26 UTC

Update Date

2021-09-26 23:05:32 UTC

HMDB ID

HMDB0252741

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate

Description

GlcNAc-6-P belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. GlcNAc-6-P is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252741
     RDKit          3D
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.3026    0.3695    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    0.6228    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.8300    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -0.4188   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -0.1442   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.9224    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -2.2270    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -0.3122    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.2921   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.1100   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.7110    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.5635    1.2976 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3408    0.5109   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -0.8657    2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    1.9102    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.0832   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.0096   -2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.5860   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.0792   -2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.8144   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    0.7753    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -0.7345    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.3809   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.9228    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.9333    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -2.8914    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.4071    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.6949   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.9633   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -1.1411    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    2.7244    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.8708   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.8491   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -1.7143   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.8492   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END


  Mrv1533004261506512D          

 19 19  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  7 18  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252741

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)

> <INCHI_KEY>
BRGMHAYQAZFZDJ-UHFFFAOYSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.188

> <EXACT_MASS>
301.056268097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.719668382730625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248988511813623

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2238653768211925

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5727737182052537

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.8976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252741
     RDKit          3D
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.3026    0.3695    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    0.6228    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.8300    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -0.4188   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -0.1442   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.9224    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -2.2270    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -0.3122    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.2921   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.1100   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.7110    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.5635    1.2976 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3408    0.5109   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -0.8657    2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    1.9102    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.0832   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.0096   -2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.5860   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.0792   -2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.8144   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    0.7753    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -0.7345    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.3809   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.9228    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.9333    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -2.8914    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.4071    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.6949   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.9633   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -1.1411    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    2.7244    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.8708   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.8491   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -1.7143   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.8492   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -0.000  -4.620   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    7                                                            
CONECT   19    6                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0252741
HETATM    1  C1  UNL     1      -5.303   0.369   0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.853   0.623   0.150  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.462   1.830   0.311  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.918  -0.419  -0.083  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.531  -0.144  -0.141  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.722  -0.922   0.899  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.520  -2.227   0.442  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.484  -0.312   1.016  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.008   0.292  -0.075  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.530   0.110  -0.029  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.987   0.711   1.156  1.00  0.00           O  
HETATM   12  P1  UNL     1       4.647   0.563   1.298  1.00  0.00           P  
HETATM   13  O5  UNL     1       5.341   0.511  -0.053  1.00  0.00           O  
HETATM   14  O6  UNL     1       5.017  -0.866   2.122  1.00  0.00           O  
HETATM   15  O7  UNL     1       5.249   1.910   2.149  1.00  0.00           O  
HETATM   16  C7  UNL     1       0.508  -0.083  -1.404  1.00  0.00           C  
HETATM   17  O8  UNL     1       0.593   1.010  -2.289  1.00  0.00           O  
HETATM   18  C8  UNL     1      -0.894  -0.586  -1.463  1.00  0.00           C  
HETATM   19  O9  UNL     1      -1.581  -0.079  -2.548  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.865   0.814  -0.635  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.739   0.775   1.145  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.451  -0.735   0.251  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.288  -1.381  -0.207  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.274   0.923   0.008  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.231  -0.933   1.877  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.866  -2.891   1.103  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.868   1.407   0.047  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.935   0.695  -0.857  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.742  -0.963  -0.056  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.921  -1.141   1.836  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.728   2.724   1.964  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.174  -0.871  -1.863  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.745   1.849  -1.786  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.878  -1.714  -1.458  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.102  -0.849  -2.942  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6   18   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9
CONECT    9   10   16   27
CONECT   10   11   28   29
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   35
END

HMDB0252741
     RDKit          3D
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.3026    0.3695    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    0.6228    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    1.8300    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -0.4188   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -0.1442   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.9224    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -2.2270    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -0.3122    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.2921   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.1100   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.7110    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.5635    1.2976 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3408    0.5109   -0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -0.8657    2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    1.9102    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.0832   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.0096   -2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.5860   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.0792   -2.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.8144   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    0.7753    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -0.7345    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.3809   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.9228    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.9333    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -2.8914    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.4071    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.6949   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.9633   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -1.1411    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    2.7244    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.8708   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.8491   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -1.7143   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.8492   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-{2,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-3-yl}ethanimidate	Generator

Chemical Formula

C₈H₁₆NO₉P

Average Molecular Weight

301.188

Monoisotopic Molecular Weight

301.056268097

IUPAC Name

[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]phosphonic acid

Traditional Name

(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(COP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)

InChI Key

BRGMHAYQAZFZDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
Hexose phosphate
N-acyl-alpha-hexosamine
Monosaccharide phosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
1,2-diol
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.9 m³·mol⁻¹	ChemAxon
Polarizability	25.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.316	30932474
DeepCCS	[M-H]-	156.958	30932474
DeepCCS	[M-2H]-	190.27	30932474
DeepCCS	[M+Na]+	165.409	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.9	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	168.9	32859911
AllCCS	[M-H]-	160.0	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	160.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate	CC(=O)NC1C(O)OC(COP(O)(O)=O)C(O)C1O	3780.3	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate	CC(=O)NC1C(O)OC(COP(O)(O)=O)C(O)C1O	2216.1	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate	CC(=O)NC1C(O)OC(COP(O)(O)=O)C(O)C1O	2676.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2537.7	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2552.6	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3063.5	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #10	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2549.0	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #10	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2666.7	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #10	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3184.3	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #11	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2555.7	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #11	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2672.4	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #11	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3144.7	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2563.6	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2581.4	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3226.1	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2586.5	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2613.1	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3069.9	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2526.5	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2605.8	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3209.3	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2550.9	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2636.2	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2992.2	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #6	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2534.0	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #6	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2605.5	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #6	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3166.0	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2538.3	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2681.7	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3099.1	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #8	CC(=O)NC1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2606.7	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #8	CC(=O)NC1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2602.7	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #8	CC(=O)NC1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3055.3	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #9	CC(=O)N(C1C(O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2549.4	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #9	CC(=O)N(C1C(O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2591.8	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TMS,isomer #9	CC(=O)N(C1C(O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3208.6	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2552.6	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2601.7	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2776.4	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2546.6	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2572.3	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2891.0	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #3	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2554.1	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #3	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2650.1	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #3	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2908.4	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2559.0	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2641.1	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2874.8	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #5	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2577.9	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #5	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2636.4	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TMS,isomer #5	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2910.6	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2571.4	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2611.3	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2672.9	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3398.8	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3284.8	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3317.8	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #10	CC(=O)N(C1C(O)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)C1O)[Si](C)(C)C(C)(C)C	3356.6	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #10	CC(=O)N(C1C(O)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)C1O)[Si](C)(C)C(C)(C)C	3386.2	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #10	CC(=O)N(C1C(O)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)C1O)[Si](C)(C)C(C)(C)C	3430.6	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #11	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.8	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #11	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.2	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #11	CC(=O)N(C1C(O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.9	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.5	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.7	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.3	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C(C)(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)C1O	3448.5	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C(C)(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)C1O	3316.4	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #3	CC(=O)NC1C(O[Si](C)(C)C(C)(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)C1O	3335.8	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3342.4	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3368.2	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3428.5	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3418.7	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3299.5	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3275.3	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #6	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3354.8	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #6	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3338.4	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #6	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.9	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3329.1	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3394.8	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #7	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3371.6	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #8	CC(=O)NC1C(O)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)C1O[Si](C)(C)C(C)(C)C	3468.4	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #8	CC(=O)NC1C(O)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)C1O[Si](C)(C)C(C)(C)C	3311.9	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #8	CC(=O)NC1C(O)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)C1O[Si](C)(C)C(C)(C)C	3325.0	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #9	CC(=O)N(C1C(O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.8	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #9	CC(=O)N(C1C(O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.0	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,4TBDMS,isomer #9	CC(=O)N(C1C(O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.7	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C(C)(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)C1O[Si](C)(C)C(C)(C)C	3583.4	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C(C)(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)C1O[Si](C)(C)C(C)(C)C	3417.8	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #1	CC(=O)NC1C(O[Si](C)(C)C(C)(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)C1O[Si](C)(C)C(C)(C)C	3191.2	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.6	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3458.2	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #2	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3259.2	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #3	CC(=O)N(C1C(O[Si](C)(C)C(C)(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)C1O)[Si](C)(C)C(C)(C)C	3507.8	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #3	CC(=O)N(C1C(O[Si](C)(C)C(C)(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)C1O)[Si](C)(C)C(C)(C)C	3501.7	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #3	CC(=O)N(C1C(O[Si](C)(C)C(C)(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)C1O)[Si](C)(C)C(C)(C)C	3277.2	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3520.2	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.3	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #4	CC(=O)N(C1C(O[Si](C)(C)C(C)(C)C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.5	Standard polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #5	CC(=O)N(C1C(O)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)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.5	Semi standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #5	CC(=O)N(C1C(O)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)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3492.6	Standard non polar	33892256
(5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate,5TBDMS,isomer #5	CC(=O)N(C1C(O)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)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9740000000-cab3a2db3c6cb3b55bda	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	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 - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 10V, Positive-QTOF	splash10-0udi-2196000000-8aa0b82454ed7fe1de1b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 20V, Positive-QTOF	splash10-0w2a-4591000000-dca968a4092f312565ac	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 40V, Positive-QTOF	splash10-03dm-6900000000-933daf9b2c351b0a86b6	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 10V, Negative-QTOF	splash10-0v00-5931000000-4a813f2d6d4480fc5e41	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 20V, Negative-QTOF	splash10-004i-9100000000-8cdef6bcf81376fb24e2	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a998778a46bb52c7223a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 10V, Positive-QTOF	splash10-0udi-0393000000-d1dd3875fcda98185905	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 20V, Positive-QTOF	splash10-0udi-2692000000-6d48d468a379d10f1080	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 40V, Positive-QTOF	splash10-000t-9200000000-ceb982e51eab41177ff3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 10V, Negative-QTOF	splash10-0f92-9034000000-ec11d92a6d8dc4228cbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 20V, Negative-QTOF	splash10-004i-9010000000-499ace1dadd3a5590458	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-4bf2b9a14f4e1c8fc62a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

898

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate (HMDB0252741)

MOL for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

3D MOL for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

3D SDF for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

3D-SDF for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

PDB for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

3D PDB for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

SMILES for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

INCHI for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

Structure for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

3D Structure for HMDB0252741 ((5-Acetamido-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra