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Showing metabocard for [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate (HMDB0247883)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:02:14 UTC
Update Date2021-09-26 22:57:48 UTC
HMDB IDHMDB0247883
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
Description[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Based on a literature review very few articles have been published on [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(5r)-5-[(1s)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] 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 HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)


  Mrv1652309112103022D          

 16 16  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
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3D MOL for HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)

HMDB0247883
     RDKit          3D
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
 25 25  0  0  0  0  0  0  0  0999 V2000
    1.5307   -2.7220    1.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -1.8013    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.9227    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.6102    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.4598    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.6659   -1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    0.9023    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.0930    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.2007   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.1302   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3855    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.3520   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.4230   -0.4453 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9012    1.1510   -1.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -0.6711   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.5686    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -0.3643    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.2756    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -1.1423   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7229    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    0.9523    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306    1.4386   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    0.1100    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   -0.1445    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    1.8245    1.0446 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  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 11  2  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)


  Mrv1652309112103022D          

 16 16  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247883

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1OC(=O)C(OP(O)(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H2,11,12,13)

> <INCHI_KEY>
RJTCYGBFKSOFPL-UHFFFAOYSA-N

> <FORMULA>
C6H9O9P

> <MOLECULAR_WEIGHT>
256.103

> <EXACT_MASS>
255.998418868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.31230680386823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.1014738253333336

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.47120241596317

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5034063927337487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9804893901126235

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
44.960100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)

HMDB0247883
     RDKit          3D
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
 25 25  0  0  0  0  0  0  0  0999 V2000
    1.5307   -2.7220    1.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -1.8013    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.9227    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.6102    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.4598    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.6659   -1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    0.9023    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.0930    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.2007   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.1302   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3855    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.3520   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.4230   -0.4453 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9012    1.1510   -1.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -0.6711   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.5686    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -0.3643    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.2756    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -1.1423   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7229    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    0.9523    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306    1.4386   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    0.1100    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   -0.1445    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    1.8245    1.0446 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  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 11  2  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 15 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       2.109  -2.943   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       1.482  -4.349   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.515  -3.569   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.702  -2.316   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3                                                       
CONECT   10    6   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    2                                                            
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)

COMPND    HMDB0247883
HETATM    1  O1  UNL     1       1.531  -2.722   1.055  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.766  -1.801   0.654  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.620  -1.923   0.424  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.142  -0.610   0.665  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.531  -0.460   0.104  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.530  -0.666  -1.260  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.051   0.902   0.511  1.00  0.00           C  
HETATM    8  O4  UNL     1      -4.368   1.093   0.086  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.126   0.201  -0.046  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.383   1.130  -0.770  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.178  -0.386   0.338  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.027  -0.352  -0.764  1.00  0.00           O  
HETATM   13  P1  UNL     1       3.472   0.423  -0.445  1.00  0.00           P  
HETATM   14  O7  UNL     1       3.901   1.151  -1.723  1.00  0.00           O  
HETATM   15  O8  UNL     1       4.708  -0.671  -0.088  1.00  0.00           O  
HETATM   16  O9  UNL     1       3.347   1.569   0.775  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.090  -0.364   1.736  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.147  -1.276   0.582  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.372  -1.142  -1.503  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.460   1.723   0.103  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.023   0.952   1.608  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.431   1.439  -0.824  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.618   0.110   1.229  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.457  -0.145   0.316  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.269   1.824   1.045  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5    9   17
CONECT    5    6    7   18
CONECT    6   19
CONECT    7    8   20   21
CONECT    8   22
CONECT    9   10   10   11
CONECT   11   12   23
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   24
CONECT   16   25
END
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SMILES for HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)

OCC(O)C1OC(=O)C(OP(O)(O)=O)C1=O
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INCHI for HMDB0247883 ([(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate)

InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H2,11,12,13)
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Synonyms
ValueSource
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphoric acidGenerator
Chemical FormulaC6H9O9P
Average Molecular Weight256.103
Monoisotopic Molecular Weight255.998418868
IUPAC Name{[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
OCC(O)C1OC(=O)C(OP(O)(O)=O)C1=O
InChI Identifier
InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H2,11,12,13)
InChI KeyRJTCYGBFKSOFPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • 3-furanone
  • Gamma butyrolactone
  • 1,3-dicarbonyl compound
  • Oxolane
  • 1,2-diol
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Secondary alcohol
  • Cyclic ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-1.7ALOGPS
logP-2.1ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)0.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.96 m³·mol⁻¹ChemAxon
Polarizability19.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.9330932474
DeepCCS[M-H]-138.57230932474
DeepCCS[M-2H]-172.99930932474
DeepCCS[M+Na]+148.70130932474
AllCCS[M+H]+153.932859911
AllCCS[M+H-H2O]+150.232859911
AllCCS[M+NH4]+157.232859911
AllCCS[M+Na]+158.232859911
AllCCS[M-H]-144.632859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-145.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphateOCC(O)C1OC(=O)C(OP(O)(O)=O)C1=O3064.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphateOCC(O)C1OC(=O)C(OP(O)(O)=O)C1=O2011.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphateOCC(O)C1OC(=O)C(OP(O)(O)=O)C1=O2262.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,1TMS,isomer #5C[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(O)CO2183.5Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,1TMS,isomer #5C[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(O)CO2071.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,1TMS,isomer #5C[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(O)CO3912.2Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TMS,isomer #7C[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(CO)O[Si](C)(C)C2243.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TMS,isomer #7C[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(CO)O[Si](C)(C)C2136.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TMS,isomer #7C[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(CO)O[Si](C)(C)C3347.9Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TMS,isomer #9C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(=O)OC1C(O)CO2289.3Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TMS,isomer #9C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(=O)OC1C(O)CO2112.0Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TMS,isomer #9C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(=O)OC1C(O)CO3127.2Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)C1=O2331.8Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)C1=O2232.3Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)C1=O2770.8Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #10C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC1C(O)CO2363.5Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #10C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC1C(O)CO2186.4Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #10C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC1C(O)CO2718.8Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #11C[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2321.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #11C[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2230.5Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #11C[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2678.2Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O)C(=O)O12289.8Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O)C(=O)O12232.7Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O)C(=O)O13048.0Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O)=C1O[Si](C)(C)C2287.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O)=C1O[Si](C)(C)C2189.0Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O)=C1O[Si](C)(C)C3025.7Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2357.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2244.0Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2571.5Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(=O)O12338.0Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(=O)O12209.4Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(=O)O12830.3Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)=C1O[Si](C)(C)C2349.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)=C1O[Si](C)(C)C2178.3Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)=C1O[Si](C)(C)C2828.6Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7C[Si](C)(C)OC(CO)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2346.8Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7C[Si](C)(C)OC(CO)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2239.3Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7C[Si](C)(C)OC(CO)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2608.2Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #8C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC(=O)C1OP(=O)(O)O[Si](C)(C)C2340.3Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #8C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC(=O)C1OP(=O)(O)O[Si](C)(C)C2197.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #8C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC(=O)C1OP(=O)(O)O[Si](C)(C)C2847.8Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #9C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C2336.0Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #9C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C2182.9Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #9C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C2855.3Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2349.8Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2303.1Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=O2458.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(=O)O12347.2Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(=O)O12268.9Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(=O)O12662.7Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)=C1O[Si](C)(C)C2364.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)=C1O[Si](C)(C)C2248.1Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C)=C1O[Si](C)(C)C2648.6Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O12357.2Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O12279.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O12498.1Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #5C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1O[Si](C)(C)C2414.0Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #5C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1O[Si](C)(C)C2261.0Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #5C[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1O[Si](C)(C)C2530.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #6C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2375.9Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #6C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2275.3Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #6C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2519.3Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #7C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C2406.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #7C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C2265.7Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #7C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C2558.9Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O12388.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O12346.7Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O12427.9Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1O[Si](C)(C)C2424.6Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1O[Si](C)(C)C2336.1Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1O[Si](C)(C)C2448.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C2715.5Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C2554.1Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C3391.9Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1=O2958.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1=O2867.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1=O3009.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO2978.9Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO2755.4Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO2973.3Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2977.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2821.4Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2936.9Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(=O)O12944.6Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(=O)O12894.4Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(=O)O13214.0Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O)=C1O[Si](C)(C)C(C)(C)C2931.9Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O)=C1O[Si](C)(C)C(C)(C)C2797.6Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O)=C1O[Si](C)(C)C(C)(C)C3190.2Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O2977.3Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O2850.4Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O2863.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O12982.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O12855.7Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O13052.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2989.3Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2774.9Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3056.9Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O2960.8Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O2827.3Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O2879.1Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C2989.1Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C2838.6Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C3056.7Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C2972.6Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C2754.9Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C3067.3Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O3161.3Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O3049.1Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=O2835.1Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O13168.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O13067.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O12986.3Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3184.2Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2979.9Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2976.6Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O13179.6Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O13045.0Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O12870.9Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3193.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2987.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2898.4Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3177.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3034.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2873.8Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C3182.0Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C2971.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C2907.2Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O13340.5Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O13242.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O12897.7Standard polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3346.6Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3187.9Standard non polar33892256
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2914.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9210000000-bb012e7cbc5c60d187d92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate 10V, Positive-QTOFsplash10-0a4i-0090000000-77cd52b2f158aa2a1db72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate 20V, Positive-QTOFsplash10-0a4m-1950000000-a1f9d0423591da0131f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate 40V, Positive-QTOFsplash10-0002-9100000000-4da51b401ee31f46169e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate 10V, Negative-QTOFsplash10-0udl-1590000000-9d46626070fe7c28fef12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate 20V, Negative-QTOFsplash10-004i-9200000000-ff760763d12430a2b05f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate 40V, Negative-QTOFsplash10-004i-9000000000-9bbc041a48805948beff2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID8439844
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10264365
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 ]