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Showing metabocard for Ascorbic acid 3-sulfate (HMDB0240641)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-03-16 16:00:04 UTC
Update Date2022-09-22 18:35:13 UTC
HMDB IDHMDB0240641
Secondary Accession NumbersNone
Metabolite Identification
Common NameAscorbic acid 3-sulfate
DescriptionAscorbic acid 3-sulfate belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Ascorbic acid 3-sulfate is a metabolite of vitamin C. Vitamin C, also known as L-ascorbic acid or L-ascorbate, is an essential nutrient for humans and certain other animal species. In living organisms, ascorbate acts as an antioxidant by protecting the body against oxidative stress. It is also a cofactor in at least eight enzymatic reactions including several collagen synthesis reactions that, when dysfunctional, cause the most severe symptoms of scurvy (Wikipedia). Ascorbic acid 3-sulfate has been identified in urine (PMID: 5572173 ).
Structure
Data?1584374519
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240641 (Ascorbic acid 3-sulfate)


  Mrv1652303162016442D          

 17 17  0  0  0  0            999 V2000
 9998.107510001.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.944610001.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.658410000.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.944610002.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.372210001.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.860010000.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.557910001.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.890510000.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.145410000.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.970410000.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.225310000.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.6605 9999.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4553 9999.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4558 9998.5474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7321 9998.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2826 9998.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8693 9997.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  1  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240641 (Ascorbic acid 3-sulfate)

HMDB0240641
     RDKit          3D
Ascorbic acid 3-sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.6663    0.1965   -3.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.0531   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.0480   -2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -0.3822   -0.8187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6488    0.6598    0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9775    0.7585   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    0.0720    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.8992    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.6164   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -0.9788    0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -0.2822    1.4967 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2344   -1.3270    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.4612    2.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.8411    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.4208   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.5625   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.3206   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    1.6455    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    1.4875   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.9005    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.1155    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    0.7153    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.7357    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -1.4647   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15 16  1  0
 15  2  1  0
  4 17  1  6
  5 18  1  1
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 14 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0240641 (Ascorbic acid 3-sulfate)


  Mrv1652303162016442D          

 17 17  0  0  0  0            999 V2000
 9998.107510001.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.944610001.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.658410000.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.944610002.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.372210001.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.860010000.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.557910001.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.890510000.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.145410000.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.970410000.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.225310000.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.6605 9999.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4553 9999.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4558 9998.5474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7321 9998.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2826 9998.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8693 9997.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  1  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240641

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O9S/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1

> <INCHI_KEY>
FBFZPSQPKNIVMT-ZAFYKAAXSA-N

> <FORMULA>
C6H8O9S

> <MOLECULAR_WEIGHT>
256.18

> <EXACT_MASS>
255.988903012

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.169526842384858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-4.361198356272244

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8315166373448655

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1854784267110796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797780820986866

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
47.023900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240641 (Ascorbic acid 3-sulfate)

HMDB0240641
     RDKit          3D
Ascorbic acid 3-sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.6663    0.1965   -3.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.0531   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.0480   -2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -0.3822   -0.8187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6488    0.6598    0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9775    0.7585   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    0.0720    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.8992    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.6164   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -0.9788    0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -0.2822    1.4967 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2344   -1.3270    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.4612    2.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.8411    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.4208   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.5625   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.3206   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    1.6455    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    1.4875   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.9005    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.1155    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    0.7153    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.7357    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -1.4647   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15 16  1  0
 15  2  1  0
  4 17  1  6
  5 18  1  1
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 14 23  1  0
 16 24  1  0
M  END
Download

PDB for HMDB0240641 (Ascorbic acid 3-sulfate)

HEADER    PROTEIN                                 16-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-20         0                                  
HETATM    1  O   UNK     0    8663.1348668.666   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8668.4308668.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.7628668.188   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8668.4308670.495   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8671.0958668.958   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8668.2728667.198   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0    8665.8418669.111   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8664.5968668.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.0718666.741   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.6118666.741   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.0878668.206   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8664.1668665.495   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8667.5178665.495   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0    8667.5178663.955   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0    8666.1678663.203   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8669.0618663.952   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8668.2898662.616   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4   11                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6   11                                                            
CONECT    7    8   11                                                       
CONECT    8    9    7    1                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    7    2    6                                             
CONECT   12    9                                                            
CONECT   13   14   10                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0240641 (Ascorbic acid 3-sulfate)

COMPND    HMDB0240641
HETATM    1  O1  UNL     1       0.666   0.196  -3.860  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.268  -0.053  -2.686  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.998  -0.048  -2.166  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.972  -0.382  -0.819  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.649   0.660   0.052  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.977   0.758  -0.410  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.770   0.072   1.443  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.549   0.899   2.263  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.437  -0.616  -0.487  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.953  -0.979   0.744  1.00  0.00           O  
HETATM   11  S1  UNL     1       2.267  -0.282   1.497  1.00  0.00           S  
HETATM   12  O6  UNL     1       3.234  -1.327   2.026  1.00  0.00           O  
HETATM   13  O7  UNL     1       1.772   0.461   2.730  1.00  0.00           O  
HETATM   14  O8  UNL     1       3.073   0.841   0.558  1.00  0.00           O  
HETATM   15  C6  UNL     1       1.144  -0.421  -1.579  1.00  0.00           C  
HETATM   16  O9  UNL     1       2.535  -0.562  -1.606  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.570  -1.321  -0.664  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.199   1.645   0.009  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.051   1.488  -1.055  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.297  -0.901   1.365  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.793  -0.116   1.924  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.495   0.715   2.038  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.074   0.736   0.610  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.897  -1.465  -1.928  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5    9   17
CONECT    5    6    7   18
CONECT    6   19
CONECT    7    8   20   21
CONECT    8   22
CONECT    9   10   15   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   23
CONECT   15   16
CONECT   16   24
END
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SMILES for HMDB0240641 (Ascorbic acid 3-sulfate)

[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO
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INCHI for HMDB0240641 (Ascorbic acid 3-sulfate)

InChI=1S/C6H8O9S/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1
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Synonyms
ValueSource
Ascorbate 3-sulfateGenerator
Ascorbate 3-sulphateGenerator
Ascorbic acid 3-sulfuric acidGenerator
Ascorbic acid 3-sulphuric acidGenerator
L-Ascorbate 3-sulfateHMDB
L-Ascorbate 3-sulphateHMDB
L-Ascorbic acid 3-sulfuric acidHMDB
L-Ascorbic acid 3-sulphuric acidHMDB
Ascorbic acid 3-sulphateHMDB
L-Ascorbic acid 3-sulfateHMDB
L-Ascorbic acid 3-sulphateHMDB
L-Ascorbic acid-3-sulfuric acid esterHMDB
L-Ascorbic acid-3-sulphuric acid esterHMDB
Ascorbic acid 3-sulfateHMDB
Chemical FormulaC6H8O9S
Average Molecular Weight256.18
Monoisotopic Molecular Weight255.988903012
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanesulfonic acid
Traditional Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxidanesulfonic acid
CAS Registry Number22430-27-9
SMILES
[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO
InChI Identifier
InChI=1S/C6H8O9S/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1
InChI KeyFBFZPSQPKNIVMT-ZAFYKAAXSA-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
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Organic sulfuric acid or derivatives
  • 1,2-diol
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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-2.1ALOGPS
logP-4.4ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability20.17 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]+151.00130932474
DeepCCS[M-H]-148.64230932474
DeepCCS[M-2H]-183.00830932474
DeepCCS[M+Na]+158.04230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ascorbic acid 3-sulfate[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO3515.1Standard polar33892256
Ascorbic acid 3-sulfate[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO1919.6Standard non polar33892256
Ascorbic acid 3-sulfate[H][C@@]1(OC(=O)C(O)=C1OS(O)(=O)=O)[C@@H](O)CO2151.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ascorbic acid 3-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@@H](O)CO)OC1=O2177.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,1TMS,isomer #2C[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O2210.0Semi standard non polar33892256
Ascorbic acid 3-sulfate,1TMS,isomer #3C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O2185.0Semi standard non polar33892256
Ascorbic acid 3-sulfate,1TMS,isomer #4C[Si](C)(C)OS(=O)(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO2189.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@H](CO)O[Si](C)(C)C)OC1=O2222.4Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TMS,isomer #2C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O2224.1Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TMS,isomer #3C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)[C@@H]([C@@H](O)CO)OC1=O2235.6Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TMS,isomer #4C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O2206.3Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TMS,isomer #5C[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C2253.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TMS,isomer #6C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C2228.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O2247.4Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TMS,isomer #2C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)[C@@H]([C@H](CO)O[Si](C)(C)C)OC1=O2284.4Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TMS,isomer #3C[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2277.5Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TMS,isomer #4C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C2245.9Semi standard non polar33892256
Ascorbic acid 3-sulfate,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2288.5Semi standard non polar33892256
Ascorbic acid 3-sulfate,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2602.2Standard non polar33892256
Ascorbic acid 3-sulfate,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2759.6Standard polar33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@@H](O)CO)OC1=O2453.0Semi standard non polar33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O2459.0Semi standard non polar33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O2454.1Semi standard non polar33892256
Ascorbic acid 3-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO2444.4Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O)[C@@H]([C@H](CO)O[Si](C)(C)C(C)(C)C)OC1=O2728.5Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O2732.0Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](O)CO)OC1=O2727.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O2694.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2709.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2711.8Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O2948.5Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](CO)O[Si](C)(C)C(C)(C)C)OC1=O2950.0Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2962.9Semi standard non polar33892256
Ascorbic acid 3-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2909.2Semi standard non polar33892256
Ascorbic acid 3-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3121.3Semi standard non polar33892256
Ascorbic acid 3-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3568.1Standard non polar33892256
Ascorbic acid 3-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3043.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ascorbic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ascorbic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 10V, Positive-QTOFsplash10-0a4r-0090000000-5986357b2aae93a2d02c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 20V, Positive-QTOFsplash10-0a4i-4970000000-f656b769051e2d07fc8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 40V, Positive-QTOFsplash10-01q9-9100000000-04369069b50cc57fc99b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 10V, Negative-QTOFsplash10-0udi-0290000000-f2da2479ba9a059d79a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 20V, Negative-QTOFsplash10-0f77-2960000000-7be7f8b831de0d33dfc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ascorbic acid 3-sulfate 40V, Negative-QTOFsplash10-0002-9200000000-af434508cf645f91712c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedMaleScurvy details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9600241
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11425365
PDB IDNot Available
ChEBI ID176456
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. Baker EM 3rd, Hammer DC, March SC, Tolbert BM, Canham JE: Ascorbate sulfate: a urinary metabolite of ascorbic acid in man. Science. 1971 Aug 27;173(3999):826-7. doi: 10.1126/science.173.3999.826. [PubMed:5572173 ]