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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:28:33 UTC

Update Date

2021-09-26 23:14:59 UTC

HMDB ID

HMDB0258226

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Semidehydroascorbic acid

Description

Semidehydroascorbic acid, also known as monodehydroascorbate, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Semidehydroascorbic 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 Semidehydroascorbic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Semidehydroascorbic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Semidehydroascorbic acid 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  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      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.615  -1.536   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  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    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Semidehydroascorbate	Generator
Monodehydroascorbic acid	HMDB
Monodehydroascorbate	HMDB

Chemical Formula

C₆H₇O₆

Average Molecular Weight

175.116

Monoisotopic Molecular Weight

175.024262945

IUPAC Name

[5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxo-4,5-dihydrofuran-2-yl]oxidanyl

Traditional Name

5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxo-5H-furan-2-yloxidanyl

CAS Registry Number

Not Available

SMILES

[O]C1=C(O)C(=O)C(O1)C(O)CO

InChI Identifier

InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2

InChI Key

LHFJOBMTAJJOTB-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
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	-1.9	ALOGPS
logP	-1.8	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.81 m³·mol⁻¹	ChemAxon
Polarizability	14.54 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]+	135.307	30932474
DeepCCS	[M-H]-	132.912	30932474
DeepCCS	[M-2H]-	168.28	30932474
DeepCCS	[M+Na]+	142.7	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Semidehydroascorbic acid	[O]C1=C(O)C(=O)C(O1)C(O)CO	2925.4	Standard polar	33892256
Semidehydroascorbic acid	[O]C1=C(O)C(=O)C(O1)C(O)CO	1586.2	Standard non polar	33892256
Semidehydroascorbic acid	[O]C1=C(O)C(=O)C(O1)C(O)CO	1604.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Semidehydroascorbic acid,1TMS,isomer #1	C[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O	1721.5	Semi standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #1	C[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O	1585.4	Standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #1	C[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O	2862.5	Standard polar	33892256
Semidehydroascorbic acid,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O	1760.2	Semi standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O	1586.0	Standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O	2969.0	Standard polar	33892256
Semidehydroascorbic acid,1TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O	1743.8	Semi standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O	1554.6	Standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O	2930.2	Standard polar	33892256
Semidehydroascorbic acid,1TMS,isomer #4	C[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O	1787.7	Semi standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #4	C[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O	1623.5	Standard non polar	33892256
Semidehydroascorbic acid,1TMS,isomer #4	C[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O	2904.3	Standard polar	33892256
Semidehydroascorbic acid,2TMS,isomer #1	C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)C1=O	1799.4	Semi standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #1	C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)C1=O	1692.8	Standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #1	C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)C1=O	2243.6	Standard polar	33892256
Semidehydroascorbic acid,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C)C1=O	1813.9	Semi standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C)C1=O	1687.4	Standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C)C1=O	2209.1	Standard polar	33892256
Semidehydroascorbic acid,2TMS,isomer #3	C[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C	1739.9	Semi standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #3	C[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C	1721.0	Standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #3	C[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C	2196.8	Standard polar	33892256
Semidehydroascorbic acid,2TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O)C1=O	1796.0	Semi standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O)C1=O	1705.7	Standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O)C1=O	2384.6	Standard polar	33892256
Semidehydroascorbic acid,2TMS,isomer #5	C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC([O])=C1O	1774.0	Semi standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #5	C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC([O])=C1O	1736.1	Standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #5	C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC([O])=C1O	2292.3	Standard polar	33892256
Semidehydroascorbic acid,2TMS,isomer #6	C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O)=C([O])O1	1756.3	Semi standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #6	C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O)=C([O])O1	1729.8	Standard non polar	33892256
Semidehydroascorbic acid,2TMS,isomer #6	C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O)=C([O])O1	2258.0	Standard polar	33892256
Semidehydroascorbic acid,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O[Si](C)(C)C)C1=O	1892.6	Semi standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O[Si](C)(C)C)C1=O	1779.4	Standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O[Si](C)(C)C)C1=O	1986.0	Standard polar	33892256
Semidehydroascorbic acid,3TMS,isomer #2	C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)=C1O[Si](C)(C)C	1740.6	Semi standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #2	C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)=C1O[Si](C)(C)C	1805.7	Standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #2	C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)=C1O[Si](C)(C)C	1978.7	Standard polar	33892256
Semidehydroascorbic acid,3TMS,isomer #3	C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O1	1717.7	Semi standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #3	C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O1	1803.1	Standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #3	C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O1	1945.8	Standard polar	33892256
Semidehydroascorbic acid,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C([O])O1	1774.3	Semi standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C([O])O1	1820.4	Standard non polar	33892256
Semidehydroascorbic acid,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C([O])O1	2107.9	Standard polar	33892256
Semidehydroascorbic acid,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O1	1784.0	Semi standard non polar	33892256
Semidehydroascorbic acid,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O1	1874.4	Standard non polar	33892256
Semidehydroascorbic acid,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O1	1850.6	Standard polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O	2006.3	Semi standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O	1833.0	Standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O	2729.3	Standard polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O	2033.0	Semi standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O	1829.3	Standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O	2908.2	Standard polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O	2030.5	Semi standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O	1823.2	Standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O	2903.7	Standard polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O	2046.2	Semi standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O	1823.9	Standard non polar	33892256
Semidehydroascorbic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O	2827.3	Standard polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)C1=O	2311.5	Semi standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)C1=O	2168.8	Standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)C1=O	2380.4	Standard polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C(C)(C)C)C1=O	2318.0	Semi standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C(C)(C)C)C1=O	2175.2	Standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C(C)(C)C)C1=O	2367.5	Standard polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C(C)(C)C	2277.9	Semi standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C(C)(C)C	2128.5	Standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C(C)(C)C	2400.5	Standard polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC([O])=C(O)C1=O	2305.0	Semi standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC([O])=C(O)C1=O	2195.2	Standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC([O])=C(O)C1=O	2518.5	Standard polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC([O])=C1O	2264.7	Semi standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC([O])=C1O	2173.7	Standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC([O])=C1O	2467.1	Standard polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C([O])O1	2264.3	Semi standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C([O])O1	2188.4	Standard non polar	33892256
Semidehydroascorbic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C([O])O1	2445.0	Standard polar	33892256
Semidehydroascorbic acid,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)C1=O	2589.0	Semi standard non polar	33892256
Semidehydroascorbic acid,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)C1=O	2454.2	Standard non polar	33892256
Semidehydroascorbic acid,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)C1=O	2358.0	Standard polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2457.5	Semi standard non polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2407.3	Standard non polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2387.0	Standard polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([O])O1	2431.1	Semi standard non polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([O])O1	2423.3	Standard non polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([O])O1	2379.2	Standard polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #4	CC(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(O)=C([O])O1	2501.7	Semi standard non polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #4	CC(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(O)=C([O])O1	2446.2	Standard non polar	33892256
Semidehydroascorbic acid,3TBDMS,isomer #4	CC(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(O)=C([O])O1	2458.9	Standard polar	33892256
Semidehydroascorbic acid,4TBDMS,isomer #1	CC(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(O[Si](C)(C)C(C)(C)C)=C([O])O1	2648.3	Semi standard non polar	33892256
Semidehydroascorbic acid,4TBDMS,isomer #1	CC(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(O[Si](C)(C)C(C)(C)C)=C([O])O1	2623.6	Standard non polar	33892256
Semidehydroascorbic acid,4TBDMS,isomer #1	CC(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(O[Si](C)(C)C(C)(C)C)=C([O])O1	2416.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Semidehydroascorbic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fai-9600000000-aaec80be5269087fb210	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semidehydroascorbic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

5476732

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 Semidehydroascorbic acid (HMDB0258226)

MOL for HMDB0258226 (Semidehydroascorbic acid)

3D MOL for HMDB0258226 (Semidehydroascorbic acid)

3D SDF for HMDB0258226 (Semidehydroascorbic acid)

3D-SDF for HMDB0258226 (Semidehydroascorbic acid)

PDB for HMDB0258226 (Semidehydroascorbic acid)

3D PDB for HMDB0258226 (Semidehydroascorbic acid)

SMILES for HMDB0258226 (Semidehydroascorbic acid)

INCHI for HMDB0258226 (Semidehydroascorbic acid)

Structure for HMDB0258226 (Semidehydroascorbic acid)

3D Structure for HMDB0258226 (Semidehydroascorbic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra