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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:43:48 UTC

Update Date

2021-09-26 22:55:58 UTC

HMDB ID

HMDB0246713

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione

Description

5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione 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

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  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  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₈O₆

Average Molecular Weight

176.124

Monoisotopic Molecular Weight

176.032087978

IUPAC Name

5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione

Traditional Name

5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione

CAS Registry Number

Not Available

SMILES

OCC(O)C1OC(=O)C(=O)C1O

InChI Identifier

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2

InChI Key

KRGQEOSDQHTZMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

3-furanone
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-329 )

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	-1.8	ALOGPS
logP	-1.6	ChemAxon
logS	0.38	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.16 m³·mol⁻¹	ChemAxon
Polarizability	14.78 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
DeepCCS	[M+H]+	139.35	30932474
DeepCCS	[M-H]-	136.771	30932474
DeepCCS	[M-2H]-	173.144	30932474
DeepCCS	[M+Na]+	148.433	30932474
AllCCS	[M+H]+	138.3	32859911
AllCCS	[M+H-H2O]+	134.0	32859911
AllCCS	[M+NH4]+	142.2	32859911
AllCCS	[M+Na]+	143.4	32859911
AllCCS	[M-H]-	129.7	32859911
AllCCS	[M+Na-2H]-	130.6	32859911
AllCCS	[M+HCOO]-	131.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(C(O)CO)OC1=O	1686.9	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(C(O)CO)OC1=O	1591.7	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(C(O)CO)OC1=O	3024.1	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O[Si](C)(C)C	1862.0	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O[Si](C)(C)C	1789.6	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O[Si](C)(C)C	2277.4	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TMS,isomer #4	C[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O[Si](C)(C)C	1843.4	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TMS,isomer #4	C[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O[Si](C)(C)C	1751.7	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TMS,isomer #4	C[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O[Si](C)(C)C	2242.1	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1O[Si](C)(C)C	1934.7	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1O[Si](C)(C)C	1846.7	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(=O)C1O[Si](C)(C)C	1978.3	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1O	1846.1	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1O	1808.3	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1O	2106.1	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1972.8	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1913.0	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1870.5	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O	2003.5	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O	1873.8	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O	2875.2	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O	1997.2	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O	1850.5	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O	2797.0	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(=O)C(=O)OC1C(O)CO	1996.8	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(=O)C(=O)OC1C(O)CO	1908.7	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(=O)C(=O)OC1C(O)CO	2791.3	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1O	2296.8	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1O	2195.0	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1O	2435.2	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2342.2	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2245.6	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2439.1	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1O	2298.2	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1O	2175.4	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1O	2455.8	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2320.4	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2211.9	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2400.7	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2595.3	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2502.8	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(=O)C1O[Si](C)(C)C(C)(C)C	2357.4	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,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)=C1O	2572.5	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,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)=C1O	2468.6	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,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)=C1O	2430.0	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	2637.1	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	2464.7	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC1=O	2390.5	Standard polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,4TBDMS,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)=C1O[Si](C)(C)C(C)(C)C	2889.9	Semi standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,4TBDMS,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)=C1O[Si](C)(C)C(C)(C)C	2704.6	Standard non polar	33892256
5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione,4TBDMS,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)=C1O[Si](C)(C)C(C)(C)C	2377.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9200000000-7c928f61984bd3403031	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione 10V, Positive-QTOF	splash10-004i-1900000000-397be32faf8d7f7bbd6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione 20V, Positive-QTOF	splash10-0006-9300000000-275eae8bdae26bcf0104	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione 40V, Positive-QTOF	splash10-0a4j-9000000000-8dc06d22b12c466d703d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione 10V, Negative-QTOF	splash10-004i-2900000000-0b295f7beb9e1a4d72d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione 20V, Negative-QTOF	splash10-0a4l-9000000000-078fde1527b1d4928fe3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione 40V, Negative-QTOF	splash10-052f-9000000000-b2160620112f068cba37	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

4349025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5176753

PDB ID

Not Available

ChEBI ID

125365

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione (HMDB0246713)

MOL for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

3D MOL for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

3D SDF for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

3D-SDF for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

PDB for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

3D PDB for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

SMILES for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

INCHI for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

Structure for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

3D Structure for HMDB0246713 (5-(1,2-Dihydroxyethyl)-4-hydroxyoxolane-2,3-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra