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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:58 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029839

Secondary Accession Numbers

HMDB29839

Metabolite Identification

Common Name

Ascorbigen

Description

Ascorbigen (CAS: 8075-98-7) belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide (1,4-dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. Ascorbigen is possibly neutral. Ascorbigen is found, on average, in the highest concentration within guava and mung beans. Ascorbigen has also been detected, but not quantified, in bitter gourds and brassicas. Ascorbigen is present in plants, especially cabbage and other cruciferous plants. This could make ascorbigen a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029839
     RDKit          3D
Ascorbigen
 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.2496   -2.4971   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.5135   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -1.3554   -1.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.6650   -0.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125    0.5615   -1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0990    0.3761   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.6246   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.1804    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1375    0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3763   -0.9116    1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.3050   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5516    0.7589   -0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.4859    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.8222    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.0917    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -2.0165    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.7455   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.1325   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    1.2233   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.0088   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.3701   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.0153    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.4160   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.8183   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -0.0162   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    2.6161   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.7583    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.3220    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    1.5751   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.1923    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.5110    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -3.0190    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -2.7869   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -0.7272   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    1.7024   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    3.0749   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    1.9840    0.0140 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
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  2  1  0
 22 14  1  0
  9  4  1  0
 22 17  1  0
  4 23  1  1
  5 24  1  6
  6 25  1  0
  7 26  1  0
  7 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END


  Mrv1652304282020352D          

 23 26  0  0  1  0            999 V2000
    7.0755   -6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -7.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -7.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -6.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -7.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -4.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0187   -5.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -4.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6863   -5.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -3.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236   -3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6893   -3.8377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0187   -6.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2563   -4.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -6.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -5.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 11 15  1  0  0  0  0
 17 16  1  0  0  0  0
 13 11  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  6  0  0  0
 11 20  1  6  0  0  0
 17 21  1  6  0  0  0
 23 22  1  1  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029839

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12OC(=O)[C@](O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14+,15-/m0/s1

> <INCHI_KEY>
OMSJCIOTCFHSIT-MXYBEHONSA-N

> <FORMULA>
C15H15NO6

> <MOLECULAR_WEIGHT>
305.286

> <EXACT_MASS>
305.089937207

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.115867668298996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,6S,6aR)-3,3a,6-trihydroxy-3-[(1H-indol-3-yl)methyl]-hexahydrofuro[3,2-b]furan-2-one

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.4146005913333332

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.279010698227703

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.645034586919447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5798329178189494

> <JCHEM_POLAR_SURFACE_AREA>
112.01

> <JCHEM_REFRACTIVITY>
73.15480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,6S,6aR)-3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)-dihydro-5H-furo[3,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029839
     RDKit          3D
Ascorbigen
 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.2496   -2.4971   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.5135   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -1.3554   -1.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.6650   -0.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125    0.5615   -1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0990    0.3761   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.6246   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.1804    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1375    0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3763   -0.9116    1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.3050   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5516    0.7589   -0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.4859    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.8222    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.0917    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -2.0165    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.7455   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.1325   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    1.2233   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.0088   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.3701   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.0153    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.4160   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.8183   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -0.0162   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    2.6161   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.7583    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.3220    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    1.5751   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.1923    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.5110    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -3.0190    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -2.7869   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -0.7272   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    1.7024   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    3.0749   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    1.9840    0.0140 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
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  2  1  0
 22 14  1  0
  9  4  1  0
 22 17  1  0
  4 23  1  1
  5 24  1  6
  6 25  1  0
  7 26  1  0
  7 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

HEADER    PROTEIN                                 28-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-20         0                                  
HETATM    1  C   UNK     0      13.208 -12.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.208 -13.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.541 -11.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.541 -14.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.245 -13.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.340 -11.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.875 -12.283   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.875 -13.887   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      17.340 -14.363   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.816 -10.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.798  -8.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.568 -10.991   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.338  -8.621   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.814 -10.085   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.328  -7.154   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.577  -6.254   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.820  -7.164   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.568 -12.531   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0      22.878  -8.625   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      18.258  -8.618   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.287  -6.695   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.081 -11.607   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.322 -10.085   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5    7   10                                                  
CONECT    7    3    6    8                                                  
CONECT    8    4    7    9                                                  
CONECT    9    5    8                                                       
CONECT   10    6   23                                                       
CONECT   11   23   15   13   20                                             
CONECT   12   23   14   18                                                  
CONECT   13   14   11   17   19                                             
CONECT   14   12   13                                                       
CONECT   15   16   11                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   21                                                  
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   11                                                            
CONECT   21   17                                                            
CONECT   22   23                                                            
CONECT   23   11   12   22   10                                             
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0029839
HETATM    1  O1  UNL     1      -0.250  -2.497  -1.152  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.985  -1.514  -0.962  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.236  -1.355  -1.574  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.089  -0.665  -0.654  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.712   0.562  -1.233  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.099   0.376  -1.430  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.486   1.625  -0.182  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.532   1.180   0.685  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.224  -0.137   0.438  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.376  -0.912   1.589  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.829  -0.305  -0.126  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.552   0.759  -0.961  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.155  -0.486   0.995  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.517  -0.822   0.556  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.053  -2.092   0.577  1.00  0.00           C  
HETATM   16  N1  UNL     1       3.299  -2.016   0.093  1.00  0.00           N  
HETATM   17  C10 UNL     1       3.596  -0.746  -0.244  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.723  -0.133  -0.774  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.739   1.223  -1.016  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.649   2.009  -0.741  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.524   1.370  -0.207  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.483   0.015   0.043  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.830  -1.416  -0.311  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.249   0.818  -2.193  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.487  -0.016  -0.601  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.266   2.616  -0.651  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.440   1.758   0.393  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.210  -0.322   2.375  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.992   1.575  -0.655  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.213  -1.192   1.768  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.177   0.511   1.532  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.613  -3.019   0.908  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.004  -2.787  -0.038  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.598  -0.727  -1.001  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.628   1.702  -1.434  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.629   3.075  -0.918  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.670   1.984   0.014  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5    9   23
CONECT    5    6    7   24
CONECT    6   25
CONECT    7    8   26   27
CONECT    8    9
CONECT    9   10   11
CONECT   10   28
CONECT   11   12   13
CONECT   12   29
CONECT   13   14   30   31
CONECT   14   15   15   22
CONECT   15   16   32
CONECT   16   17   33
CONECT   17   18   18   22
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   21   36
CONECT   21   22   22   37
END

HMDB0029839
     RDKit          3D
Ascorbigen
 37 40  0  0  0  0  0  0  0  0999 V2000
   -0.2496   -2.4971   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.5135   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -1.3554   -1.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.6650   -0.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125    0.5615   -1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0990    0.3761   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.6246   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    1.1804    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.1375    0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3763   -0.9116    1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.3050   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5516    0.7589   -0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.4859    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.8222    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.0917    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -2.0165    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.7455   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.1325   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    1.2233   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.0088   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.3701   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.0153    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.4160   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.8183   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867   -0.0162   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    2.6161   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.7583    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.3220    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    1.5751   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.1923    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.5110    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -3.0190    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -2.7869   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -0.7272   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    1.7024   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    3.0749   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    1.9840    0.0140 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
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  2  1  0
 22 14  1  0
  9  4  1  0
 22 17  1  0
  4 23  1  1
  5 24  1  6
  6 25  1  0
  7 26  1  0
  7 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ascorbigen a	HMDB
Ascorbigen	HMDB

Chemical Formula

C₁₅H₁₅NO₆

Average Molecular Weight

305.286

Monoisotopic Molecular Weight

305.089937207

IUPAC Name

(3S,3aS,6S,6aR)-3,3a,6-trihydroxy-3-[(1H-indol-3-yl)methyl]-hexahydrofuro[3,2-b]furan-2-one

Traditional Name

(3S,3aS,6S,6aR)-3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)-dihydro-5H-furo[3,2-b]furan-2-one

CAS Registry Number

26676-89-1

SMILES

[H][C@]12OC(=O)[C@](O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O

InChI Identifier

InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14+,15-/m0/s1

InChI Key

OMSJCIOTCFHSIT-MXYBEHONSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Isosorbides

Direct Parent

Isosorbides

Alternative Parents

Substituents

Isosorbide
3-alkylindole
Indole
Indole or derivatives
Gamma butyrolactone
Monosaccharide
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Oxolane
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	7.79 g/L	ALOGPS
logP	0.49	ALOGPS
logP	0.41	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.15 m³·mol⁻¹	ChemAxon
Polarizability	29.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	200.341	30932474
DeepCCS	[M+Na]+	175.181	30932474
AllCCS	[M+H]+	170.7	32859911
AllCCS	[M+H-H2O]+	167.4	32859911
AllCCS	[M+NH4]+	173.7	32859911
AllCCS	[M+Na]+	174.6	32859911
AllCCS	[M-H]-	170.0	32859911
AllCCS	[M+Na-2H]-	169.4	32859911
AllCCS	[M+HCOO]-	168.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.97 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6902 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	104.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1562.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	314.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	308.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	410.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	665.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	275.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1191.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	392.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	303.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ascorbigen	[H][C@]12OC(=O)[C@](O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O	4089.8	Standard polar	33892256
Ascorbigen	[H][C@]12OC(=O)[C@](O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O	2714.8	Standard non polar	33892256
Ascorbigen	[H][C@]12OC(=O)[C@](O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O	2921.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ascorbigen,1TMS,isomer #1	C[Si](C)(C)O[C@]1(CC2=C[NH]C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O	2873.0	Semi standard non polar	33892256
Ascorbigen,1TMS,isomer #2	C[Si](C)(C)O[C@]12OC[C@H](O)[C@H]1OC(=O)[C@]2(O)CC1=C[NH]C2=CC=CC=C12	2871.3	Semi standard non polar	33892256
Ascorbigen,1TMS,isomer #3	C[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@]2(O)CC1=C[NH]C2=CC=CC=C12	2850.1	Semi standard non polar	33892256
Ascorbigen,1TMS,isomer #4	C[Si](C)(C)N1C=C(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)C2=CC=CC=C21	2811.4	Semi standard non polar	33892256
Ascorbigen,2TMS,isomer #1	C[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@@]2(CC1=C[NH]C2=CC=CC=C12)O[Si](C)(C)C	2881.8	Semi standard non polar	33892256
Ascorbigen,2TMS,isomer #2	C[Si](C)(C)O[C@]1(CC2=C[NH]C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O[Si](C)(C)C	2901.0	Semi standard non polar	33892256
Ascorbigen,2TMS,isomer #3	C[Si](C)(C)O[C@]1(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O	2850.5	Semi standard non polar	33892256
Ascorbigen,2TMS,isomer #4	C[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C)[C@@H]1OC(=O)[C@]2(O)CC1=C[NH]C2=CC=CC=C12	2877.1	Semi standard non polar	33892256
Ascorbigen,2TMS,isomer #5	C[Si](C)(C)O[C@]12OC[C@H](O)[C@H]1OC(=O)[C@]2(O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2852.5	Semi standard non polar	33892256
Ascorbigen,2TMS,isomer #6	C[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@]2(O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2832.0	Semi standard non polar	33892256
Ascorbigen,3TMS,isomer #1	C[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C)[C@@H]1OC(=O)[C@@]2(CC1=C[NH]C2=CC=CC=C12)O[Si](C)(C)C	2914.3	Semi standard non polar	33892256
Ascorbigen,3TMS,isomer #2	C[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@@]2(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C	2869.3	Semi standard non polar	33892256
Ascorbigen,3TMS,isomer #3	C[Si](C)(C)O[C@]1(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O[Si](C)(C)C	2892.3	Semi standard non polar	33892256
Ascorbigen,3TMS,isomer #4	C[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C)[C@@H]1OC(=O)[C@]2(O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2878.0	Semi standard non polar	33892256
Ascorbigen,4TMS,isomer #1	C[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C)[C@@H]1OC(=O)[C@@]2(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C	2916.3	Semi standard non polar	33892256
Ascorbigen,4TMS,isomer #1	C[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C)[C@@H]1OC(=O)[C@@]2(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C	2731.3	Standard non polar	33892256
Ascorbigen,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(CC2=C[NH]C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O	3140.5	Semi standard non polar	33892256
Ascorbigen,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]12OC[C@H](O)[C@H]1OC(=O)[C@]2(O)CC1=C[NH]C2=CC=CC=C12	3144.1	Semi standard non polar	33892256
Ascorbigen,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@]2(O)CC1=C[NH]C2=CC=CC=C12	3118.7	Semi standard non polar	33892256
Ascorbigen,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)C2=CC=CC=C21	3063.4	Semi standard non polar	33892256
Ascorbigen,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@@]2(CC1=C[NH]C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C	3413.3	Semi standard non polar	33892256
Ascorbigen,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(CC2=C[NH]C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O[Si](C)(C)C(C)(C)C	3423.7	Semi standard non polar	33892256
Ascorbigen,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@]1(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O	3327.2	Semi standard non polar	33892256
Ascorbigen,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@]2(O)CC1=C[NH]C2=CC=CC=C12	3425.3	Semi standard non polar	33892256
Ascorbigen,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@]12OC[C@H](O)[C@H]1OC(=O)[C@]2(O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3335.7	Semi standard non polar	33892256
Ascorbigen,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@]2(O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3311.5	Semi standard non polar	33892256
Ascorbigen,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@@]2(CC1=C[NH]C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C	3684.5	Semi standard non polar	33892256
Ascorbigen,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)[C@@]2(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C	3573.5	Semi standard non polar	33892256
Ascorbigen,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@]1(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O[Si](C)(C)C(C)(C)C	3574.7	Semi standard non polar	33892256
Ascorbigen,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@]2(O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3574.6	Semi standard non polar	33892256
Ascorbigen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@@]2(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C	3785.5	Semi standard non polar	33892256
Ascorbigen,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@@]2(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@@]2(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)O[Si](C)(C)C(C)(C)C	3448.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ascorbigen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Ascorbigen 10V, Negative-QTOF	splash10-0udi-0009000000-778f6a03138b95939a34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbigen 20V, Negative-QTOF	splash10-0ik9-0793000000-d1dc1b3d34b4c0027143	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbigen 40V, Negative-QTOF	splash10-057i-2900000000-2eb6ef173347b3653a62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbigen 10V, Positive-QTOF	splash10-0a4i-0039000000-50af81be6112e13c80c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbigen 20V, Positive-QTOF	splash10-0a4s-0495000000-a5a60ea20b73d60c0ead	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbigen 40V, Positive-QTOF	splash10-001i-2900000000-bebafc13d8ef9421510d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001054

KNApSAcK ID

C00048487

Chemspider ID

9407046

KEGG Compound ID

Not Available

BioCyc ID

CPDQT-426

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11231998

PDB ID

Not Available

ChEBI ID

64944

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

Katay G, Ott PG, Katay E, Magyar D, Tyihak E: Potential role of formaldehyde in the mechanism of action of ascorbigens on the basis of BioArena studies. Biomed Chromatogr. 2009 Apr;23(4):412-8. doi: 10.1002/bmc.1133. [PubMed:19039806 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ascorbigen (HMDB0029839)

MOL for HMDB0029839 (Ascorbigen)

3D MOL for HMDB0029839 (Ascorbigen)

3D SDF for HMDB0029839 (Ascorbigen)

3D-SDF for HMDB0029839 (Ascorbigen)

PDB for HMDB0029839 (Ascorbigen)

3D PDB for HMDB0029839 (Ascorbigen)

SMILES for HMDB0029839 (Ascorbigen)

INCHI for HMDB0029839 (Ascorbigen)

Structure for HMDB0029839 (Ascorbigen)

3D Structure for HMDB0029839 (Ascorbigen)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra