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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:04:40 UTC

Update Date

2021-09-26 22:59:01 UTC

HMDB ID

HMDB0248647

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one

Description

Ascorbic acid, also known as ascorbate, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. In humans, ascorbic acid is involved in the metabolic disorder called tyrosinemia type I. Ascorbic acid is found, on average, in the highest concentration within a few different foods, such as broccolis (Brassica oleracea var. italica), nanking cherries (Prunus tomentosa), and milk (cow). Ascorbic acid has also been detected, but not quantified in, grape wine and lettuces (Lactuca sativa). This could make ascorbic acid a potential biomarker for the consumption of these foods. Ascorbic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Ascorbic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dihydroxy-5-[(s)-1,2-dihydroxyethyl]furan-2(5h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.002  -3.387   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.770  -2.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.924  -0.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.310  -0.308   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.692   1.539   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.692  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.846  -0.461   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.309  -2.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.309   3.387   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.846   2.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.770   0.769   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.310   0.769   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    3    5    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ascorbate	Generator

Chemical Formula

C₆H₈O₆

Average Molecular Weight

176.1241

Monoisotopic Molecular Weight

176.032087988

IUPAC Name

5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

Traditional Name

C-level

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/h2,5,7-10H,1H2

InChI Key

CIWBSHSKHKDKBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Enediol
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Odorless

Disposition

Source

Exogenous

Exogenous (FooDB: )

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	-1.6	ALOGPS
logP	-1.9	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.03 m³·mol⁻¹	ChemAxon
Polarizability	15.04 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]+	136.811	30932474
DeepCCS	[M-H]-	133.893	30932474
DeepCCS	[M-2H]-	170.861	30932474
DeepCCS	[M+Na]+	145.95	30932474
AllCCS	[M+H]+	138.2	32859911
AllCCS	[M+H-H2O]+	134.0	32859911
AllCCS	[M+NH4]+	142.2	32859911
AllCCS	[M+Na]+	143.4	32859911
AllCCS	[M-H]-	129.8	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	131.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C(C(O)CO)OC1=O	1686.9	Semi standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C(C(O)CO)OC1=O	1591.7	Standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C(C(O)CO)OC1=O	3024.1	Standard polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(=O)OC1C(CO)O[Si](C)(C)C	1815.7	Semi standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(=O)OC1C(CO)O[Si](C)(C)C	1754.0	Standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C(=O)OC1C(CO)O[Si](C)(C)C	2545.3	Standard polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TMS,isomer #1	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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TMS,isomer #1	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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)=C1O	2106.1	Standard polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #2	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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #2	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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #2	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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O)=C1O[Si](C)(C)C(C)(C)C	2345.0	Semi standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O)=C1O[Si](C)(C)C(C)(C)C	2230.6	Standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(O)=C1O[Si](C)(C)C(C)(C)C	2587.8	Standard polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	2341.6	Semi standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	2224.0	Standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	2602.6	Standard polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TBDMS,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	2572.5	Semi standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TBDMS,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	2468.6	Standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TBDMS,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	2430.0	Standard polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TBDMS,isomer #2	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	2621.2	Semi standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TBDMS,isomer #2	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	2521.3	Standard non polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,3TBDMS,isomer #2	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	2548.9	Standard polar	33892256
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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
3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one,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 - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9600000000-7805023a343f9125f687	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 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 - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 10V, Positive-QTOF	splash10-0kdi-1900000000-6fc1f52dff15c8ef305f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 20V, Positive-QTOF	splash10-06tf-5900000000-85998d0acb31a7ab3c56	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 40V, Positive-QTOF	splash10-0a4i-9000000000-cd1037225892d74b0ccf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 10V, Negative-QTOF	splash10-0mmi-1900000000-51afc755ee499f1a5ac5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 20V, Negative-QTOF	splash10-0cfr-3900000000-9dd2e63d3df9f18e97ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 40V, Negative-QTOF	splash10-0006-9100000000-49057d03930aad882728	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 10V, Positive-QTOF	splash10-004i-0900000000-a9c05371c96e57620f6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 20V, Positive-QTOF	splash10-0006-9300000000-751cf542b64b645b35bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 40V, Positive-QTOF	splash10-052n-9000000000-1b9f60ef905d0b091c5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 10V, Negative-QTOF	splash10-004i-2900000000-ca66949653f372cd33a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 20V, Negative-QTOF	splash10-0a4l-9000000000-bd3e23ffd81ac3d88ca3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one 40V, Negative-QTOF	splash10-052f-9000000000-8fd8a9cdbcb1b116e3ca	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	¹H NMR Spectrum (1D, 200 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, 300 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, 400 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	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	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001223

KNApSAcK ID

C00001179

Chemspider ID

10437567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitamin C

METLIN ID

Not Available

PubChem Compound

54676860

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 3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one (HMDB0248647)

MOL for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

3D MOL for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

3D SDF for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

3D-SDF for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

PDB for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

3D PDB for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

SMILES for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

INCHI for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

Structure for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

3D Structure for HMDB0248647 (3,4-Dihydroxy-5-[(S)-1,2-dihydroxyethyl]furan-2(5H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra