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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:04:06 UTC

Update Date

2021-09-26 23:18:14 UTC

HMDB ID

HMDB0260226

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-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 [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r)-2-[(1s)-1,2-dihydroxyethyl]-4,5-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 [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-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

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

  Mrv1652309122102042D          

 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
    0.9803   -0.1553    0.0000 C   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
    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
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -0.2808    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  4 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>
HMDB0260226

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1OC(=O)C(=O)C1OP(O)(O)=O

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

> <INCHI_KEY>
SFLNDILNGLVHGZ-UHFFFAOYSA-N

> <FORMULA>
C6H9O9P

> <MOLECULAR_WEIGHT>
256.103

> <EXACT_MASS>
255.998418868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.27382628092734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.7159512743333336

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.554234694584285

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5188597408572315

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9752634576231562

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
45.035199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+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       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       4.915   0.620   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       6.059  -0.410   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.945   1.765   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.884  -0.524   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   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3                                                       
CONECT   10    4   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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphoric acid	Generator
{[2-(1,2-dihydroxyethyl)-4,5-dioxooxolan-3-yl]oxy}phosphonate	HMDB

Chemical Formula

C₆H₉O₉P

Average Molecular Weight

256.103

Monoisotopic Molecular Weight

255.998418868

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC(O)C1OC(=O)C(=O)C1OP(O)(O)=O

InChI Identifier

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

InChI Key

SFLNDILNGLVHGZ-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
3-furanone
Gamma butyrolactone
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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-1.7	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	0.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.04 m³·mol⁻¹	ChemAxon
Polarizability	19.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	153.943	32859911
AllCCS	[M+H-H2O]+	150.295	32859911
AllCCS	[M+Na]+	158.305	32859911
AllCCS	[M+NH4]+	157.331	32859911
AllCCS	[M-H]-	143.717	32859911
AllCCS	[M+Na-2H]-	143.938	32859911
AllCCS	[M+HCOO]-	144.272	32859911
DeepCCS	[M+H]+	142.857	30932474
DeepCCS	[M-H]-	140.499	30932474
DeepCCS	[M-2H]-	175.356	30932474
DeepCCS	[M+Na]+	151.109	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate	OCC(O)C1OC(=O)C(=O)C1OP(O)(O)=O	2879.5	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate	OCC(O)C1OC(=O)C(=O)C1OP(O)(O)=O	1982.8	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate	OCC(O)C1OC(=O)C(=O)C1OP(O)(O)=O	2303.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O)O[Si](C)(C)C	2355.7	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O)O[Si](C)(C)C	2235.0	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O)O[Si](C)(C)C	2792.5	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O	2280.1	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O	2164.4	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O	2906.3	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2377.8	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2284.2	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2691.0	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C	2331.2	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C	2167.3	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C	2783.7	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	C[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2367.2	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	C[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2246.5	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	C[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2661.4	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6	C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC1=O	2319.4	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6	C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC1=O	2163.9	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6	C[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC1=O	2812.3	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7	C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(O)CO)OC1=O	2347.5	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7	C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(O)CO)OC1=O	2184.5	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7	C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(O)CO)OC1=O	2728.2	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2379.1	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2301.3	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2503.6	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C	2347.6	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C	2233.8	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C	2622.1	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2402.4	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2253.7	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2547.5	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4	C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC1=O	2385.0	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4	C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC1=O	2258.1	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4	C[Si](C)(C)OC1=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC1=O	2574.4	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2396.9	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2331.1	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2476.5	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3001.9	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2883.2	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3039.8	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O	2914.3	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O	2794.1	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O	3112.6	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3000.4	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2903.5	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2956.3	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2979.7	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2778.5	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3026.6	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2992.0	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2855.9	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2921.3	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	2965.1	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	2759.3	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	3037.7	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7	CC(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(C(O)CO)OC1=O	2969.9	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7	CC(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(C(O)CO)OC1=O	2763.2	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7	CC(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(C(O)CO)OC1=O	2980.4	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3206.7	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3060.2	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2878.2	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3172.4	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2983.7	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	2965.1	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3188.6	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2993.8	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2913.7	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4	CC(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(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	3166.1	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4	CC(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(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	2976.4	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4	CC(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(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	2922.5	Standard polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3318.7	Semi standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3192.2	Standard non polar	33892256
[(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2934.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9200000000-ff3a51390d9fabd4f2e4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75603983

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for [(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate (HMDB0260226)

MOL for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

3D MOL for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

3D SDF for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

3D-SDF for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

PDB for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

3D PDB for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

SMILES for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

INCHI for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

Structure for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

3D Structure for HMDB0260226 ([(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dioxooxolan-3-yl] dihydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra