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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:50:14 UTC

Update Date

2021-09-26 23:05:35 UTC

HMDB ID

HMDB0252766

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glucoheptonic acid

Description

2,3,4,5,6,7-hexahydroxyheptanoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2,3,4,5,6,7-hexahydroxyheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Glucoheptonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glucoheptonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252766
     RDKit          3D
Glucoheptonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4834    1.7024   -0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.3443   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    2.2744   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.0135    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.6199    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.9062   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -2.1982   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.5460   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    0.7025   -1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.9584   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -2.2265    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.0587    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.7018    1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.2514    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.9733    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.9591    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0748    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -0.3227   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -1.0064   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.4736    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.2434   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.7652   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -1.0853   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -2.7237    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.0552    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -1.2641    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.8326   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.0669   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    2.4958    1.1524 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

  Mrv1652305062021442D          

 15 14  0  0  1  0            999 V2000
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252766

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)

> <INCHI_KEY>
KWMLJOLKUYYJFJ-UHFFFAOYSA-N

> <FORMULA>
C7H14O8

> <MOLECULAR_WEIGHT>
226.181

> <EXACT_MASS>
226.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.831538764145805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6,7-hexahydroxyheptanoic acid

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-4.040079252666667

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.467210588266337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.384685145485427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118640167448

> <JCHEM_POLAR_SURFACE_AREA>
158.68

> <JCHEM_REFRACTIVITY>
44.23350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucoheptonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252766
     RDKit          3D
Glucoheptonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4834    1.7024   -0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.3443   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    2.2744   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.0135    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.6199    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.9062   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -2.1982   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.5460   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    0.7025   -1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.9584   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -2.2265    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.0587    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.7018    1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.2514    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.9733    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.9591    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0748    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -0.3227   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -1.0064   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.4736    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.2434   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.7652   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -1.0853   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -2.7237    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.0552    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -1.2641    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.8326   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.0669   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    2.4958    1.1524 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       9.241  -1.925   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.907   1.925   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      10.575   1.925   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.574  -1.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.908  -1.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.907  -0.385   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.575  -0.385   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.242   1.925   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.241  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.907   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.575   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.908  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.240   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.242   0.385   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7   15                                                            
CONECT    8   15                                                            
CONECT    9    1   10   11                                                  
CONECT   10    2    9   12                                                  
CONECT   11    3    9   13                                                  
CONECT   12    4   10   14                                                  
CONECT   13    5   11   15                                                  
CONECT   14    6   12                                                       
CONECT   15    7    8   13                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0252766
HETATM    1  O1  UNL     1       3.483   1.702  -0.392  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.311   1.344  -0.151  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.319   2.274  -0.321  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.014  -0.013   0.297  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.313  -0.620   0.472  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.333  -0.906  -0.695  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.354  -2.198  -0.111  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.035  -0.546  -1.135  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.171   0.702  -1.694  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.162  -0.958  -0.256  1.00  0.00           C  
HETATM   11  O6  UNL     1      -0.940  -2.226   0.310  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.508  -0.059   0.890  1.00  0.00           C  
HETATM   13  O7  UNL     1      -2.643  -0.702   1.503  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.087   1.251   0.381  1.00  0.00           C  
HETATM   15  O8  UNL     1      -2.618   1.973   1.459  1.00  0.00           O  
HETATM   16  H1  UNL     1       1.031   2.959   0.370  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.585  -0.075   1.310  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.847  -0.323  -0.307  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.045  -1.006  -1.566  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.266  -2.474   0.106  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.184  -1.243  -2.076  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.023   0.765  -2.644  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.108  -1.085  -0.857  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.756  -2.724   0.474  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.760   0.055   1.662  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.310  -1.264   2.249  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.323   1.833  -0.105  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.917   1.067  -0.327  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.403   2.496   1.152  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9   10   21
CONECT    9   22
CONECT   10   11   12   23
CONECT   11   24
CONECT   12   13   14   25
CONECT   13   26
CONECT   14   15   27   28
CONECT   15   29
END

HMDB0252766
     RDKit          3D
Glucoheptonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4834    1.7024   -0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.3443   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    2.2744   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.0135    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.6199    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.9062   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -2.1982   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.5460   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    0.7025   -1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.9584   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -2.2265    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.0587    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.7018    1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.2514    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.9733    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.9591    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0748    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -0.3227   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -1.0064   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.4736    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.2434   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.7652   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -1.0853   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -2.7237    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.0552    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -1.2641    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.8326   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.0669   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    2.4958    1.1524 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3,4,5,6,7-Hexahydroxyheptanoate	Generator

Chemical Formula

C₇H₁₄O₈

Average Molecular Weight

226.181

Monoisotopic Molecular Weight

226.068867411

IUPAC Name

2,3,4,5,6,7-hexahydroxyheptanoic acid

Traditional Name

glucoheptonic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)

InChI Key

KWMLJOLKUYYJFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Heptose monosaccharide
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Sugar acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty acyl
Fatty acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.6	ALOGPS
logP	-4	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	158.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.23 m³·mol⁻¹	ChemAxon
Polarizability	19.83 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	141.923	30932474
DeepCCS	[M-H]-	138.733	30932474
DeepCCS	[M-2H]-	175.323	30932474
DeepCCS	[M+Na]+	150.861	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	141.3	32859911
AllCCS	[M+Na-2H]-	141.9	32859911
AllCCS	[M+HCOO]-	142.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoheptonic acid	OCC(O)C(O)C(O)C(O)C(O)C(O)=O	4059.8	Standard polar	33892256
Glucoheptonic acid	OCC(O)C(O)C(O)C(O)C(O)C(O)=O	2053.8	Standard non polar	33892256
Glucoheptonic acid	OCC(O)C(O)C(O)C(O)C(O)C(O)=O	2055.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoheptonic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3007.4	Semi standard non polar	33892256
Glucoheptonic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2836.0	Standard non polar	33892256
Glucoheptonic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2915.1	Standard polar	33892256
Glucoheptonic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3014.6	Semi standard non polar	33892256
Glucoheptonic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2783.0	Standard non polar	33892256
Glucoheptonic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2900.8	Standard polar	33892256
Glucoheptonic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3020.8	Semi standard non polar	33892256
Glucoheptonic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2814.1	Standard non polar	33892256
Glucoheptonic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2918.8	Standard polar	33892256
Glucoheptonic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3181.9	Semi standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3045.1	Standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2869.4	Standard polar	33892256
Glucoheptonic acid,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3152.0	Semi standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2996.6	Standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2870.5	Standard polar	33892256
Glucoheptonic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3167.2	Semi standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3014.7	Standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2872.2	Standard polar	33892256
Glucoheptonic acid,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3159.2	Semi standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3032.5	Standard non polar	33892256
Glucoheptonic acid,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2881.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9830000000-2c761e3b4aa355dec32f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoheptonic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	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 - Glucoheptonic acid 10V, Positive-QTOF	splash10-0a6r-3950000000-896a8de01886368c63db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoheptonic acid 20V, Positive-QTOF	splash10-0gw0-9500000000-7f470b65e2381b6b73a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoheptonic acid 40V, Positive-QTOF	splash10-03fr-9000000000-93330f741c32ef938b0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoheptonic acid 10V, Negative-QTOF	splash10-0pbi-9610000000-7ffd61fb1634eb0838e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoheptonic acid 20V, Negative-QTOF	splash10-0a4i-9100000000-3c6edf2737eaa4bad542	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoheptonic acid 40V, Negative-QTOF	splash10-0a4i-9000000000-e668db63924f7938bedc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101713

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Glucoheptonic acid (HMDB0252766)

MOL for HMDB0252766 (Glucoheptonic acid)

3D MOL for HMDB0252766 (Glucoheptonic acid)

3D SDF for HMDB0252766 (Glucoheptonic acid)

3D-SDF for HMDB0252766 (Glucoheptonic acid)

PDB for HMDB0252766 (Glucoheptonic acid)

3D PDB for HMDB0252766 (Glucoheptonic acid)

SMILES for HMDB0252766 (Glucoheptonic acid)

INCHI for HMDB0252766 (Glucoheptonic acid)

Structure for HMDB0252766 (Glucoheptonic acid)

3D Structure for HMDB0252766 (Glucoheptonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra