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Showing metabocard for [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate (HMDB0260227)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:04:11 UTC
Update Date2021-09-26 23:18:14 UTC
HMDB IDHMDB0260227
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate
DescriptionD-Ribulose-1-phosphate belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. D-Ribulose-1-phosphate exists in all living organisms, ranging from bacteria to humans. D-Ribulose-1-phosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on D-Ribulose-1-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3r)-3,4,5-trihydroxy-2-oxopentyl] dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3R)-3,4,5-Trihydroxy-2-oxopentyl] 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

Structure #1
  Mrv0541 02241207302D          

 14 13  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

HMDB0260227
     RDKit          3D
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate
 25 24  0  0  0  0  0  0  0  0999 V2000
    0.2123   -1.7489    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -0.8559    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.3480    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9953    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -0.2954    0.7283 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8605   -1.3761    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.1813   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.9929    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -0.2798   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    0.7202   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.2168    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.7793    1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.6476   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    1.1279   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -0.4667   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.7395    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -0.5807   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    1.6910    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -1.0997   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    1.4817   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    1.0717    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -1.5776    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -0.2244   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    1.4161   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    0.3413    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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3D SDF for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

Structure #1
  Mrv0541 02241207302D          

 14 13  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260227

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)

> <INCHI_KEY>
NBOCCPQHBPGYCX-UHFFFAOYSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.070378526223664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3,4,5-trihydroxy-2-oxopentyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.208722028772268

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1786190642675627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797461037901494

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.4722

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-2-oxopentyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

HMDB0260227
     RDKit          3D
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate
 25 24  0  0  0  0  0  0  0  0999 V2000
    0.2123   -1.7489    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -0.8559    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.3480    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9953    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -0.2954    0.7283 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8605   -1.3761    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.1813   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.9929    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -0.2798   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    0.7202   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.2168    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.7793    1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.6476   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    1.1279   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -0.4667   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.7395    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -0.5807   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    1.6910    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -1.0997   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    1.4817   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    1.0717    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -1.5776    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -0.2244   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    1.4161   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    0.3413    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.770  -2.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.232   0.206   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668  -1.897   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.128   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.565  -1.334   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       5.898  -0.564   0.000  0.00  0.00           P+0
CONECT    1    3    6                                                       
CONECT    2    4   13                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    5    8                                                  
CONECT    5    3    4    9                                                  
CONECT    6    1                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    2   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

COMPND    HMDB0260227
HETATM    1  O1  UNL     1       0.212  -1.749   1.071  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.031  -0.856   0.297  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.401  -0.348   0.168  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.307  -0.995   1.001  1.00  0.00           O  
HETATM    5  P1  UNL     1      -3.823  -0.295   0.728  1.00  0.00           P  
HETATM    6  O3  UNL     1      -4.861  -1.376   0.931  1.00  0.00           O  
HETATM    7  O4  UNL     1      -3.864   0.181  -0.895  1.00  0.00           O  
HETATM    8  O5  UNL     1      -4.126   0.993   1.763  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.057  -0.280  -0.516  1.00  0.00           C  
HETATM   10  O6  UNL     1       0.572   0.720  -1.329  1.00  0.00           O  
HETATM   11  C4  UNL     1       2.214   0.217   0.319  1.00  0.00           C  
HETATM   12  O7  UNL     1       2.704  -0.779   1.135  1.00  0.00           O  
HETATM   13  C5  UNL     1       3.302   0.648  -0.672  1.00  0.00           C  
HETATM   14  O8  UNL     1       4.418   1.128  -0.006  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.806  -0.467  -0.873  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.493   0.740   0.393  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.036  -0.581  -1.491  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.648   1.691   1.281  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.422  -1.100  -1.189  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.185   1.482  -0.867  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.911   1.072   0.928  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.999  -1.578   0.644  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.533  -0.224  -1.317  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.828   1.416  -1.314  1.00  0.00           H  
HETATM   25  H11 UNL     1       5.037   0.341   0.101  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   17
CONECT    8   18
CONECT    9   10   11   19
CONECT   10   20
CONECT   11   12   13   21
CONECT   12   22
CONECT   13   14   23   24
CONECT   14   25
END
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SMILES for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

OCC(O)C(O)C(=O)COP(O)(O)=O
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INCHI for HMDB0260227 ([(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate)

InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
D-Ribulose-1-phosphoric acidGenerator
Chemical FormulaC5H11O8P
Average Molecular Weight230.1098
Monoisotopic Molecular Weight230.01915384
IUPAC Name[(3,4,5-trihydroxy-2-oxopentyl)oxy]phosphonic acid
Traditional Name(3,4,5-trihydroxy-2-oxopentyl)oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(=O)COP(O)(O)=O
InChI Identifier
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)
InChI KeyNBOCCPQHBPGYCX-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Glycerone phosphate
  • Monoalkyl phosphate
  • Acyloin
  • Beta-hydroxy ketone
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.8ALOGPS
logP-2.8ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)1.18ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability18.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+148.30632859911
AllCCS[M+H-H2O]+144.79932859911
AllCCS[M+Na]+152.49832859911
AllCCS[M+NH4]+151.56232859911
AllCCS[M-H]-140.12532859911
AllCCS[M+Na-2H]-141.08832859911
AllCCS[M+HCOO]-142.22432859911
DeepCCS[M+H]+140.08230932474
DeepCCS[M-H]-136.25430932474
DeepCCS[M-2H]-173.45330932474
DeepCCS[M+Na]+149.00630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphateOCC(O)C(O)C(=O)COP(O)(O)=O3386.1Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphateOCC(O)C(O)C(=O)COP(O)(O)=O1727.1Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphateOCC(O)C(O)C(=O)COP(O)(O)=O2077.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C2117.3Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C2053.9Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C2448.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #10C[Si](C)(C)OCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2207.7Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #10C[Si](C)(C)OCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2133.3Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #10C[Si](C)(C)OCC(O)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2446.4Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #11C[Si](C)(C)OCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2174.0Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #11C[Si](C)(C)OCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2120.6Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #11C[Si](C)(C)OCC(O)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2432.4Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #12C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2142.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #12C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2062.7Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #12C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2313.7Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #13C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2170.1Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #13C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2075.3Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #13C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2544.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #14C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2163.1Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #14C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2065.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #14C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2536.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #15C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(CO)O[Si](C)(C)C2202.5Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #15C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(CO)O[Si](C)(C)C2129.5Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #15C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O)C(CO)O[Si](C)(C)C2439.7Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #16C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C2203.7Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #16C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C2106.4Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #16C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C2446.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #17C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)CO2156.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #17C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)CO2101.5Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #17C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)CO2414.7Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #18C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO2167.6Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #18C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO2075.7Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #18C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO2396.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C2135.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C2091.2Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O)O[Si](C)(C)C2735.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C2102.2Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C2083.6Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C2680.4Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2132.7Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2072.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2344.3Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2185.9Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2119.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2603.6Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #6C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2176.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #6C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2107.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #6C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2584.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #7C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2163.9Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #7C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2073.6Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #7C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2285.9Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #8C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2158.7Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #8C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2082.4Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #8C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2534.3Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #9C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2169.2Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #9C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2076.3Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TMS,isomer #9C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2518.6Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2135.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2102.9Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2205.3Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2162.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2095.7Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2420.5Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2135.0Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2097.9Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2397.7Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2200.3Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2154.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2347.5Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2168.9Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2144.3Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #5C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2325.2Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #6C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2172.7Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #6C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2129.6Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #6C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2283.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #7C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2161.9Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #7C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2111.5Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #7C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2261.2Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #8C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2195.1Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #8C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2120.4Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #8C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2287.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #9C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2157.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #9C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2105.4Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TMS,isomer #9C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2279.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,6TMS,isomer #1C[Si](C)(C)OCC(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)C2169.2Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,6TMS,isomer #1C[Si](C)(C)OCC(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)C2149.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,6TMS,isomer #1C[Si](C)(C)OCC(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)C2245.7Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,6TMS,isomer #2C[Si](C)(C)OCC(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)C2141.1Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,6TMS,isomer #2C[Si](C)(C)OCC(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)C2149.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,6TMS,isomer #2C[Si](C)(C)OCC(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)C2209.1Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(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)C2947.0Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(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)C2749.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(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)C2781.3Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(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)C2993.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(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)C2811.6Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC(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)C2796.4Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC(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)C2982.0Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC(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)C2766.1Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC(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)C2767.6Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(CO)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)C2929.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(CO)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)C2708.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(CO)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)C2675.2Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #13CC(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(CO)O[Si](C)(C)C(C)(C)C2972.1Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #13CC(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(CO)O[Si](C)(C)C(C)(C)C2763.9Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #13CC(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(CO)O[Si](C)(C)C(C)(C)C2842.4Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #14CC(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(CO)O[Si](C)(C)C(C)(C)C2976.0Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #14CC(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(CO)O[Si](C)(C)C(C)(C)C2742.9Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #14CC(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(CO)O[Si](C)(C)C(C)(C)C2835.5Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #15CC(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(CO)O[Si](C)(C)C(C)(C)C3001.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #15CC(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(CO)O[Si](C)(C)C(C)(C)C2792.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #15CC(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(CO)O[Si](C)(C)C(C)(C)C2785.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #16CC(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(CO)O[Si](C)(C)C(C)(C)C2991.6Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #16CC(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(CO)O[Si](C)(C)C(C)(C)C2757.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #16CC(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(CO)O[Si](C)(C)C(C)(C)C2769.7Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #17CC(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)CO2950.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #17CC(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)CO2752.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #17CC(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)CO2751.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #18CC(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)CO2964.7Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #18CC(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)CO2720.5Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #18CC(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)CO2728.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(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)C2930.3Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(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)C2806.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(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)C2987.2Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C2965.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C2772.4Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C2946.9Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C2946.8Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C2733.6Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C2710.4Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C2982.9Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C2839.2Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C2900.2Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C3004.9Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C2798.5Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C2880.3Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(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)C2972.2Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(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)C2733.3Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(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)C2664.6Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(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)C2986.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(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)C2792.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC(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)C2844.5Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC(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)C2993.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC(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)C2762.4Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC(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)C2830.0Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(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)C3154.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(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)C2894.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(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)C2693.9Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(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)C3171.1Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(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)C2919.3Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(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)C2832.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C3157.1Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C2920.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(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)C2814.9Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C3180.2Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C2955.3Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(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)C2801.5Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C3180.2Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C2936.1Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(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)C2772.8Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C3178.9Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C2910.6Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(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)C2750.4Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(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)C3167.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(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)C2905.0Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC(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)C2725.9Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #8CC(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(CO)O[Si](C)(C)C(C)(C)C3170.3Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #8CC(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(CO)O[Si](C)(C)C(C)(C)C2892.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #8CC(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(CO)O[Si](C)(C)C(C)(C)C2745.2Standard polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #9CC(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(CO)O[Si](C)(C)C(C)(C)C3141.4Semi standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #9CC(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(CO)O[Si](C)(C)C(C)(C)C2889.8Standard non polar33892256
[(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate,5TBDMS,isomer #9CC(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(CO)O[Si](C)(C)C(C)(C)C2727.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-9400000000-7269865221c503b136dd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate 10V, Positive-QTOFsplash10-01q9-6790000000-b78930667ee220f97c872015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate 20V, Positive-QTOFsplash10-03dr-7910000000-c95b21fe4d80a23880ae2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate 40V, Positive-QTOFsplash10-0btd-9200000000-e990a2097079623f75eb2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate 10V, Negative-QTOFsplash10-00p0-9520000000-cceac28c0a4d803814b12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate 20V, Negative-QTOFsplash10-004i-9100000000-bc52e0e96b120d80bffd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3R)-3,4,5-Trihydroxy-2-oxopentyl] dihydrogen phosphate 40V, Negative-QTOFsplash10-004i-9000000000-4bba371361aef9717f612015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID595
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound615
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]