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Showing metabocard for Semidehydroascorbic acid (HMDB0258226)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:28:33 UTC
Update Date2021-09-26 23:14:59 UTC
HMDB IDHMDB0258226
Secondary Accession NumbersNone
Metabolite Identification
Common NameSemidehydroascorbic acid
Description[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl. 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258226 (Semidehydroascorbic acid)


  Mrv1652309112121282D          

 12 12  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   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
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  RAD  1   9   2
M  END
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3D MOL for HMDB0258226 (Semidehydroascorbic acid)

HMDB0258226
     RDKit          3D
Semidehydroascorbic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0053   -0.0769   -2.2520 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0531   -0.1767   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.1748    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.6821    0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.0765    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    0.2394    1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.7496   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.0041   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    1.3299   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -0.1336    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.5243    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.6384   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.2150    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -1.7980    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.4565   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.6316   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    0.3728    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.1871    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4116   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12  2  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
M  RAD  1   1   2
M  END
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3D SDF for HMDB0258226 (Semidehydroascorbic acid)


  Mrv1652309112121282D          

 12 12  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   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
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  RAD  1   9   2
M  END
> <DATABASE_ID>
HMDB0258226

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C6H7O6

> <MOLECULAR_WEIGHT>
175.116

> <EXACT_MASS>
175.024262945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.539476247623117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-1.7587000000000002

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.342893862224045

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0311555694873955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980733349001981

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
56.8086

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258226 (Semidehydroascorbic acid)

HMDB0258226
     RDKit          3D
Semidehydroascorbic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0053   -0.0769   -2.2520 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0531   -0.1767   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.1748    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.6821    0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.0765    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    0.2394    1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.7496   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.0041   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    1.3299   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -0.1336    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.5243    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -0.6384   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.2150    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -1.7980    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.4565   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.6316   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    0.3728    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.1871    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4116   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12  2  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
M  RAD  1   1   2
M  END
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PDB for HMDB0258226 (Semidehydroascorbic acid)

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
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3D PDB for HMDB0258226 (Semidehydroascorbic acid)

COMPND    HMDB0258226
HETATM    1  O1  UNL     1       3.005  -0.077  -2.252  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.053  -0.177  -1.234  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.319   0.175   0.010  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.530   0.682   0.512  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.089  -0.077   0.747  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.902   0.239   1.947  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.110  -0.750  -0.120  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.195   0.004  -0.243  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.966   1.330  -0.554  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.041  -0.134   1.008  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.259   0.524   0.718  1.00  0.00           O  
HETATM   12  O6  UNL     1       0.758  -0.638  -1.388  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.420   0.215   0.294  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.064  -1.798   0.150  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.752  -0.456  -1.085  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.510   1.632  -1.324  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.618   0.373   1.873  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.313  -1.187   1.186  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.467   0.412  -0.246  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   12
CONECT    3    4    5
CONECT    4   13
CONECT    5    6    6    7
CONECT    7    8   12   14
CONECT    8    9   10   15
CONECT    9   16
CONECT   10   11   17   18
CONECT   11   19
END
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SMILES for HMDB0258226 (Semidehydroascorbic acid)

[O]C1=C(O)C(=O)C(O1)C(O)CO
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INCHI for HMDB0258226 (Semidehydroascorbic acid)

InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SemidehydroascorbateGenerator
Monodehydroascorbic acidMeSH
MonodehydroascorbateMeSH
Chemical FormulaC6H7O6
Average Molecular Weight175.116
Monoisotopic Molecular Weight175.024262945
IUPAC Name[5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxo-4,5-dihydrofuran-2-yl]oxidanyl
Traditional Name5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxo-5H-furan-2-yloxidanyl
CAS Registry NumberNot 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 KeyLHFJOBMTAJJOTB-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP-1.8ChemAxon
logS0.16ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.81 m³·mol⁻¹ChemAxon
Polarizability14.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.30730932474
DeepCCS[M-H]-132.91230932474
DeepCCS[M-2H]-168.2830932474
DeepCCS[M+Na]+142.730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Semidehydroascorbic acid[O]C1=C(O)C(=O)C(O1)C(O)CO2925.4Standard polar33892256
Semidehydroascorbic acid[O]C1=C(O)C(=O)C(O1)C(O)CO1586.2Standard non polar33892256
Semidehydroascorbic acid[O]C1=C(O)C(=O)C(O1)C(O)CO1604.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Semidehydroascorbic acid,1TMS,isomer #1C[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O1721.5Semi standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #1C[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O1585.4Standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #1C[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O2862.5Standard polar33892256
Semidehydroascorbic acid,1TMS,isomer #2C[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O1760.2Semi standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #2C[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O1586.0Standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #2C[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O2969.0Standard polar33892256
Semidehydroascorbic acid,1TMS,isomer #3C[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O1743.8Semi standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #3C[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O1554.6Standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #3C[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O2930.2Standard polar33892256
Semidehydroascorbic acid,1TMS,isomer #4C[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O1787.7Semi standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #4C[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O1623.5Standard non polar33892256
Semidehydroascorbic acid,1TMS,isomer #4C[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O2904.3Standard polar33892256
Semidehydroascorbic acid,2TMS,isomer #1C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)C1=O1799.4Semi standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #1C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)C1=O1692.8Standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #1C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)C1=O2243.6Standard polar33892256
Semidehydroascorbic acid,2TMS,isomer #2C[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C)C1=O1813.9Semi standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #2C[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C)C1=O1687.4Standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #2C[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C)C1=O2209.1Standard polar33892256
Semidehydroascorbic acid,2TMS,isomer #3C[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C1739.9Semi standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #3C[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C1721.0Standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #3C[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C2196.8Standard polar33892256
Semidehydroascorbic acid,2TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O)C1=O1796.0Semi standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O)C1=O1705.7Standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O)C1=O2384.6Standard polar33892256
Semidehydroascorbic acid,2TMS,isomer #5C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC([O])=C1O1774.0Semi standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #5C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC([O])=C1O1736.1Standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #5C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC([O])=C1O2292.3Standard polar33892256
Semidehydroascorbic acid,2TMS,isomer #6C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O)=C([O])O11756.3Semi standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #6C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O)=C([O])O11729.8Standard non polar33892256
Semidehydroascorbic acid,2TMS,isomer #6C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O)=C([O])O12258.0Standard polar33892256
Semidehydroascorbic acid,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O[Si](C)(C)C)C1=O1892.6Semi standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O[Si](C)(C)C)C1=O1779.4Standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC([O])=C(O[Si](C)(C)C)C1=O1986.0Standard polar33892256
Semidehydroascorbic acid,3TMS,isomer #2C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)=C1O[Si](C)(C)C1740.6Semi standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #2C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)=C1O[Si](C)(C)C1805.7Standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #2C[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C)=C1O[Si](C)(C)C1978.7Standard polar33892256
Semidehydroascorbic acid,3TMS,isomer #3C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O11717.7Semi standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #3C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O11803.1Standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #3C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O11945.8Standard polar33892256
Semidehydroascorbic acid,3TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C([O])O11774.3Semi standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C([O])O11820.4Standard non polar33892256
Semidehydroascorbic acid,3TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)=C([O])O12107.9Standard polar33892256
Semidehydroascorbic acid,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O11784.0Semi standard non polar33892256
Semidehydroascorbic acid,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O11874.4Standard non polar33892256
Semidehydroascorbic acid,4TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C([O])O11850.6Standard polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O2006.3Semi standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O1833.0Standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)C1=O2729.3Standard polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O2033.0Semi standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O1829.3Standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C1OC([O])=C(O)C1=O2908.2Standard polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O2030.5Semi standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O1823.2Standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O)C1=O2903.7Standard polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O2046.2Semi standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O1823.9Standard non polar33892256
Semidehydroascorbic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC([O])=C1O2827.3Standard polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)C1=O2311.5Semi standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)C1=O2168.8Standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(CO)O[Si](C)(C)C(C)(C)C)C1=O2380.4Standard polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C(C)(C)C)C1=O2318.0Semi standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C(C)(C)C)C1=O2175.2Standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C1OC([O])=C(O[Si](C)(C)C(C)(C)C)C1=O2367.5Standard polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C(C)(C)C2277.9Semi standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C(C)(C)C2128.5Standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C([O])OC(C(O)CO)=C1O[Si](C)(C)C(C)(C)C2400.5Standard polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC([O])=C(O)C1=O2305.0Semi standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC([O])=C(O)C1=O2195.2Standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC([O])=C(O)C1=O2518.5Standard polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC([O])=C1O2264.7Semi standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC([O])=C1O2173.7Standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC([O])=C1O2467.1Standard polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C([O])O12264.3Semi standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C([O])O12188.4Standard non polar33892256
Semidehydroascorbic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C([O])O12445.0Standard polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #1CC(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=O2589.0Semi standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #1CC(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=O2454.2Standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #1CC(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=O2358.0Standard polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #2CC(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)C2457.5Semi standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #2CC(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)C2407.3Standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #2CC(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)C2387.0Standard polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #3CC(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])O12431.1Semi standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #3CC(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])O12423.3Standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #3CC(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])O12379.2Standard polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #4CC(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])O12501.7Semi standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #4CC(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])O12446.2Standard non polar33892256
Semidehydroascorbic acid,3TBDMS,isomer #4CC(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])O12458.9Standard polar33892256
Semidehydroascorbic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([O])O12648.3Semi standard non polar33892256
Semidehydroascorbic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([O])O12623.6Standard non polar33892256
Semidehydroascorbic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([O])O12416.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Semidehydroascorbic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fai-9600000000-aaec80be5269087fb2102021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Semidehydroascorbic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5476732
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]