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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:42 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029944

Secondary Accession Numbers

HMDB29944

Metabolite Identification

Common Name

Ascorbalamic acid

Description

Ascorbalamic acid, also known as ascorbalamate, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Ascorbalamic acid.

Structure

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

HMDB0029944
     RDKit          3D
Ascorbalamic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.4073   -0.7676   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.2522   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.5074   -0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.1325    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.8046   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    0.0901    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    0.7232    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.2940    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.6587   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.3881   -0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -0.2005   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.1898    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -0.5372    0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.1692    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.5434    1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -1.2537    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -2.4463    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.2276    0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.8715   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.6292    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.8773    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.4468   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.0750    2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.8809   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -1.1667   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.5286   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    1.2901    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.0737   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.3967    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.9374    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -2.9374    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  2  0
 18  4  1  0
 14  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
M  END


  Mrv0541 05061304552D          

 18 19  0  0  0  0            999 V2000
   -0.6568    1.2495    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
   -1.3191    1.7414    0.0000 C   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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    2.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    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
   -1.0559    2.5233    0.0000 N   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
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    2.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    0.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    3.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    1.6095    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029944

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(O)(C1O)C1(O)CC(N=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)

> <INCHI_KEY>
FLVJBXHFHKVHJN-UHFFFAOYSA-N

> <FORMULA>
C9H13NO8

> <MOLECULAR_WEIGHT>
263.2014

> <EXACT_MASS>
263.064116397

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
22.62762495679913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-4-(2,3,4-trihydroxyoxolan-2-yl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.547054878

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.067282740733736

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.201214932567862

> <JCHEM_PKA_STRONGEST_BASIC>
-0.435019075803568

> <JCHEM_POLAR_SURFACE_AREA>
160.04

> <JCHEM_REFRACTIVITY>
52.1598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-4-(2,3,4-trihydroxyoxolan-2-yl)-2,3-dihydropyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029944
     RDKit          3D
Ascorbalamic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.4073   -0.7676   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.2522   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.5074   -0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.1325    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.8046   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    0.0901    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    0.7232    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.2940    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.6587   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.3881   -0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -0.2005   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.1898    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -0.5372    0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.1692    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.5434    1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -1.2537    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -2.4463    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.2276    0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.8715   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.6292    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.8773    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.4468   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.0750    2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.8809   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -1.1667   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.5286   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    1.2901    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.0737   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.3967    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.9374    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -2.9374    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  2  0
 18  4  1  0
 14  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.226   2.332   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.462   3.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.932   2.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.431   4.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.971   4.710   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.065   3.832   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.268   1.287   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.487   5.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.487   3.678   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.200   3.004   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4   18                                                       
CONECT    3    1    6   10                                                  
CONECT    4    2    5   11                                                  
CONECT    5    4    9   12                                                  
CONECT    6    3   13   14                                                  
CONECT    7    8   10   15                                                  
CONECT    8    1    7    9   16                                             
CONECT    9    5    8   17   18                                             
CONECT   10    3    7                                                       
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0029944
HETATM    1  O1  UNL     1       4.407  -0.768  -1.185  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.985   0.252  -0.600  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.514   1.507  -0.853  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.893   0.133   0.393  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.616   0.805  -0.119  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.593   0.090   0.795  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.666   0.723   2.056  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.727   0.294   0.175  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.962   1.659  -0.031  1.00  0.00           O  
HETATM   10  O5  UNL     1      -0.982  -0.388  -0.983  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.321  -0.200  -1.264  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.020   0.190   0.034  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.161  -0.537   0.264  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.911  -0.169   1.040  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.934  -1.543   1.187  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.159  -1.254   0.778  1.00  0.00           C  
HETATM   17  O8  UNL     1       0.488  -2.446   0.966  1.00  0.00           O  
HETATM   18  N1  UNL     1       2.445  -1.228   0.553  1.00  0.00           N  
HETATM   19  H1  UNL     1       4.473   1.871  -1.795  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.153   0.629   1.339  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.613   1.877   0.031  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.421   0.447  -1.128  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.421   0.075   2.759  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.702   1.881  -0.958  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.817  -1.167  -1.577  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.473   0.529  -2.060  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.173   1.290   0.088  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.913  -0.074  -0.180  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.994   0.397   1.963  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.230  -1.937   0.327  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.473  -2.937   1.846  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   18   20
CONECT    5    6   21   22
CONECT    6    7    8   16
CONECT    7   23
CONECT    8    9   10   14
CONECT    9   24
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   14   27
CONECT   13   28
CONECT   14   15   29
CONECT   15   30
CONECT   16   17   18   18
CONECT   17   31
END

HMDB0029944
     RDKit          3D
Ascorbalamic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.4073   -0.7676   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.2522   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.5074   -0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.1325    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.8046   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    0.0901    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    0.7232    2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.2940    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.6587   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.3881   -0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -0.2005   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.1898    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -0.5372    0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.1692    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.5434    1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -1.2537    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -2.4463    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.2276    0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.8715   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.6292    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    1.8773    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.4468   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.0750    2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.8809   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -1.1667   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.5286   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    1.2901    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.0737   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.3967    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.9374    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -2.9374    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  2  0
 18  4  1  0
 14  8  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ascorbalamate	Generator
4,5-Dihydroxy-4-(2,3,4-trihydroxyoxolan-2-yl)-3,4-dihydro-2H-pyrrole-2-carboxylate	HMDB

Chemical Formula

C₉H₁₃NO₈

Average Molecular Weight

263.2014

Monoisotopic Molecular Weight

263.064116397

IUPAC Name

4,5-dihydroxy-4-(2,3,4-trihydroxyoxolan-2-yl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid

Traditional Name

4,5-dihydroxy-4-(2,3,4-trihydroxyoxolan-2-yl)-2,3-dihydropyrrole-2-carboxylic acid

CAS Registry Number

41679-87-2

SMILES

OC1COC(O)(C1O)C1(O)CC(N=C1O)C(O)=O

InChI Identifier

InChI=1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)

InChI Key

FLVJBXHFHKVHJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Pentose monosaccharide
Oxoproline
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Monosaccharide
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Tertiary alcohol
Tetrahydrofuran
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Hemiacetal
Lactam
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029944)
Cytoplasm (HMDB: HMDB0029944)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029944)

Source

Endogenous

Endogenous (HMDB: HMDB0029944)

Plant

Plant (HMDB: HMDB0029944)

Exogenous

Food

Food (HMDB: HMDB0029944)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	429600 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	184 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.5	ChemAxon
logS	-0.16	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	160.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.16 m³·mol⁻¹	ChemAxon
Polarizability	22.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.68	31661259
DarkChem	[M-H]-	155.446	31661259
DeepCCS	[M+H]+	153.854	30932474
DeepCCS	[M-H]-	151.496	30932474
DeepCCS	[M-2H]-	184.381	30932474
DeepCCS	[M+Na]+	159.947	30932474
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M+H-H2O]+	154.7	32859911
AllCCS	[M+NH4]+	161.8	32859911
AllCCS	[M+Na]+	162.8	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	153.0	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ascorbalamic acid	OC1COC(O)(C1O)C1(O)CC(N=C1O)C(O)=O	3735.5	Standard polar	33892256
Ascorbalamic acid	OC1COC(O)(C1O)C1(O)CC(N=C1O)C(O)=O	2100.7	Standard non polar	33892256
Ascorbalamic acid	OC1COC(O)(C1O)C1(O)CC(N=C1O)C(O)=O	2435.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ascorbalamic acid,1TMS,isomer #1	C[Si](C)(C)OC1COC(O)(C2(O)CC(C(=O)O)N=C2O)C1O	2405.2	Semi standard non polar	33892256
Ascorbalamic acid,1TMS,isomer #2	C[Si](C)(C)OC1(C2(O)CC(C(=O)O)N=C2O)OCC(O)C1O	2435.3	Semi standard non polar	33892256
Ascorbalamic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(O)COC1(O)C1(O)CC(C(=O)O)N=C1O	2414.1	Semi standard non polar	33892256
Ascorbalamic acid,1TMS,isomer #4	C[Si](C)(C)OC1(C2(O)OCC(O)C2O)CC(C(=O)O)N=C1O	2450.0	Semi standard non polar	33892256
Ascorbalamic acid,1TMS,isomer #5	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O)C1O	2378.3	Semi standard non polar	33892256
Ascorbalamic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O)C(O)=N1	2360.9	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #1	C[Si](C)(C)OC1COC(O[Si](C)(C)C)(C2(O)CC(C(=O)O)N=C2O)C1O	2403.3	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #10	C[Si](C)(C)OC1C(O)COC1(O)C1(O[Si](C)(C)C)CC(C(=O)O)N=C1O	2402.4	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O[Si](C)(C)C)C(O)=N1	2348.2	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #12	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O)C1O[Si](C)(C)C	2358.2	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O)C2O)C(O)=N1	2374.5	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #14	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O)OCC(O)C1O	2368.9	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O)C(O[Si](C)(C)C)=N1	2320.7	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #2	C[Si](C)(C)OC1COC(O)(C2(O[Si](C)(C)C)CC(C(=O)O)N=C2O)C1O	2418.2	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C)C2O)C(O)=N1	2354.6	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #4	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O[Si](C)(C)C)C1O	2362.3	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #5	C[Si](C)(C)OC1COC(O)(C2(O)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C	2395.9	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #6	C[Si](C)(C)OC1(C2(O[Si](C)(C)C)OCC(O)C2O)CC(C(=O)O)N=C1O	2424.8	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O)C2O)C(O)=N1	2370.2	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #8	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C)OCC(O)C1O	2368.6	Semi standard non polar	33892256
Ascorbalamic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(O)COC1(O[Si](C)(C)C)C1(O)CC(C(=O)O)N=C1O	2411.2	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #1	C[Si](C)(C)OC1COC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)CC(C(=O)O)N=C2O)C1O	2372.4	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #10	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	2331.7	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #11	C[Si](C)(C)OC1C(O)COC1(O[Si](C)(C)C)C1(O[Si](C)(C)C)CC(C(=O)O)N=C1O	2366.2	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O)C2O)C(O)=N1	2341.6	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #13	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O)C1O	2337.2	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O)=N1	2337.9	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C)=N1	2332.7	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #16	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C)OCC(O)C1O[Si](C)(C)C	2346.6	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O)C2O[Si](C)(C)C)C(O)=N1	2333.9	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #18	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O)OCC(O)C1O[Si](C)(C)C	2332.6	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2328.1	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O)=N1	2332.7	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O)C2O)C(O[Si](C)(C)C)=N1	2312.5	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #3	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O	2347.0	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #4	C[Si](C)(C)OC1COC(O[Si](C)(C)C)(C2(O)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C	2360.6	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O[Si](C)(C)C)C2O)C(O)=N1	2348.5	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #6	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O)OCC(O[Si](C)(C)C)C1O	2344.7	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #7	C[Si](C)(C)OC1COC(O)(C2(O[Si](C)(C)C)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C	2366.7	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=N1	2324.0	Semi standard non polar	33892256
Ascorbalamic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=N1	2317.4	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O)=N1	2335.5	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2296.7	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O)=N1	2319.3	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #12	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O)C1O[Si](C)(C)C	2342.6	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C)=N1	2314.7	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2307.4	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2298.9	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #2	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O	2348.1	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #3	C[Si](C)(C)OC1COC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C	2349.5	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=N1	2305.4	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=N1	2305.3	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #6	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	2347.9	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=N1	2317.8	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=N1	2311.0	Semi standard non polar	33892256
Ascorbalamic acid,4TMS,isomer #9	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	2340.6	Semi standard non polar	33892256
Ascorbalamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=N1	2316.0	Semi standard non polar	33892256
Ascorbalamic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=N1	2314.4	Semi standard non polar	33892256
Ascorbalamic acid,5TMS,isomer #3	C[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	2341.6	Semi standard non polar	33892256
Ascorbalamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2287.4	Semi standard non polar	33892256
Ascorbalamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2292.5	Semi standard non polar	33892256
Ascorbalamic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2311.6	Semi standard non polar	33892256
Ascorbalamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C)(C2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=N1	2322.4	Semi standard non polar	33892256
Ascorbalamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(O)(C2(O)CC(C(=O)O)N=C2O)C1O	2658.9	Semi standard non polar	33892256
Ascorbalamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C2(O)CC(C(=O)O)N=C2O)OCC(O)C1O	2699.2	Semi standard non polar	33892256
Ascorbalamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)COC1(O)C1(O)CC(C(=O)O)N=C1O	2673.5	Semi standard non polar	33892256
Ascorbalamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(C2(O)OCC(O)C2O)CC(C(=O)O)N=C1O	2694.5	Semi standard non polar	33892256
Ascorbalamic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O)C1O	2630.5	Semi standard non polar	33892256
Ascorbalamic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O)C(O)=N1	2619.1	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)(C2(O)CC(C(=O)O)N=C2O)C1O	2889.5	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)COC1(O)C1(O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N=C1O	2878.0	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	2822.3	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O)C1O[Si](C)(C)C(C)(C)C	2844.3	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O)C2O)C(O)=N1	2832.6	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O)C1O	2835.1	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	2798.3	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(O)(C2(O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N=C2O)C1O	2885.3	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)=N1	2807.5	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O	2835.4	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(O)(C2(O)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C(C)(C)C	2880.0	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)CC(C(=O)O)N=C1O	2901.1	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O)=N1	2842.4	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O	2850.9	Semi standard non polar	33892256
Ascorbalamic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)COC1(O[Si](C)(C)C(C)(C)C)C1(O)CC(C(=O)O)N=C1O	2899.0	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N=C2O)C1O	3060.4	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3045.0	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC1(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N=C1O	3048.5	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O)=N1	3025.1	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O	3059.2	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	3006.9	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	3028.5	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O[Si](C)(C)C(C)(C)C	3067.4	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	3030.3	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O)C1O[Si](C)(C)C(C)(C)C	3057.4	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3030.9	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)=N1	3018.9	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	3022.7	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O	3072.5	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)(C2(O)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C(C)(C)C	3047.8	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)=N1	3043.6	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O	3063.8	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(O)(C2(O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C(C)(C)C	3054.1	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	3005.0	Semi standard non polar	33892256
Ascorbalamic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	3023.6	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O)=N1	3235.8	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3182.4	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	3222.6	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O[Si](C)(C)C(C)(C)C	3241.6	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	3215.9	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3207.2	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3198.8	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O	3246.8	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N=C2O)C1O[Si](C)(C)C(C)(C)C	3236.4	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	3190.0	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	3206.2	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3218.2	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	3231.3	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	3209.8	Semi standard non polar	33892256
Ascorbalamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3218.7	Semi standard non polar	33892256
Ascorbalamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=N1	3356.5	Semi standard non polar	33892256
Ascorbalamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=N1	3332.8	Semi standard non polar	33892256
Ascorbalamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(C(=O)O)CC1(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3322.6	Semi standard non polar	33892256
Ascorbalamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O)(C2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3300.3	Semi standard non polar	33892256
Ascorbalamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O)OCC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3299.9	Semi standard non polar	33892256
Ascorbalamic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)(C2(O[Si](C)(C)C(C)(C)C)OCC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N1	3311.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ascorbalamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006y-9230000000-6e88ee88e08b82b48fee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ascorbalamic acid GC-MS (6 TMS) - 70eV, Positive	splash10-001i-1422029000-9761131f013015118551	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ascorbalamic acid 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 - Ascorbalamic acid 10V, Positive-QTOF	splash10-03dj-1190000000-9ae8f4c31c7aa66e3fe0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 20V, Positive-QTOF	splash10-014j-2890000000-d694ab441bd0c0e754e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 40V, Positive-QTOF	splash10-05fs-9200000000-43ecc7031b906616cde4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 10V, Negative-QTOF	splash10-0006-1900000000-4bc55442acdae4c082d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 20V, Negative-QTOF	splash10-0006-3900000000-94649726edeaa54f0433	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 40V, Negative-QTOF	splash10-0006-9500000000-8c3c32940eb8e189a4b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 10V, Positive-QTOF	splash10-03di-0290000000-b227fa0dba83ada9ba15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 20V, Positive-QTOF	splash10-0ufr-1920000000-b4ab1f693297cef5d236	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 40V, Positive-QTOF	splash10-0f6t-9700000000-f8920caaf53c4c679463	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 10V, Negative-QTOF	splash10-03di-0490000000-9b195f3e82e9b8c144ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 20V, Negative-QTOF	splash10-0f76-3930000000-9a24056d9da7e9152095	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ascorbalamic acid 40V, Negative-QTOF	splash10-052f-9210000000-d991572c4049d801c95e	2021-09-22	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

FDB001222

KNApSAcK ID

C00054338

Chemspider ID

35013101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71437684

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ascorbalamic acid (HMDB0029944)

MOL for HMDB0029944 (Ascorbalamic acid)

3D MOL for HMDB0029944 (Ascorbalamic acid)

3D SDF for HMDB0029944 (Ascorbalamic acid)

3D-SDF for HMDB0029944 (Ascorbalamic acid)

PDB for HMDB0029944 (Ascorbalamic acid)

3D PDB for HMDB0029944 (Ascorbalamic acid)

SMILES for HMDB0029944 (Ascorbalamic acid)

INCHI for HMDB0029944 (Ascorbalamic acid)

Structure for HMDB0029944 (Ascorbalamic acid)

3D Structure for HMDB0029944 (Ascorbalamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra