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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:55:15 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240292

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

2,3,4,5,6,7-Hexahydroxyheptanoic acid, also known as (2XI)-D-glycero-D-gulo-heptonic acid or (2XI)-D-gluco-heptonate, 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 soluble (in water) and a weakly acidic compound (based on its pKa).

Structure

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

HMDB0240292
     RDKit          3D
2,3,4,5,6,7-Hexahydroxyheptanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.5387    0.7615   -1.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    0.6356   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.6215   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    0.5057    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.3834    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.7721    0.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0748   -1.8251    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.8821   -0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3851   -2.1770   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.1550   -0.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3665    1.4363   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1074    0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4194   -1.2022    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.8874   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.2195   -0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.0716    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.4189    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.5359    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.8650    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -2.4689   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.8875   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.3773    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.0019   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.0261   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    0.4861    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.6027   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    0.4592   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.6946    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    2.7280    0.3170 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  1
  7 20  1  0
  8 21  1  6
  9 22  1  0
 10 23  1  6
 11 24  1  0
 12 25  1  1
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1652306071803372D          

 15 14  0  0  1  0            999 V2000
   -3.2151   -0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.1547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240292

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](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)/t2-,3-,4+,5-,6?/m1/s1

> <INCHI_KEY>
KWMLJOLKUYYJFJ-GASJEMHNSA-N

> <FORMULA>
C7H14O8

> <MOLECULAR_WEIGHT>
226.181

> <EXACT_MASS>
226.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.73535589342621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-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>
3.384685145485425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118640167448

> <JCHEM_POLAR_SURFACE_AREA>
158.68

> <JCHEM_REFRACTIVITY>
44.2335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2xi)-D-gluco-heptonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240292
     RDKit          3D
2,3,4,5,6,7-Hexahydroxyheptanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.5387    0.7615   -1.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    0.6356   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.6215   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    0.5057    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.3834    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.7721    0.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0748   -1.8251    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.8821   -0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3851   -2.1770   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.1550   -0.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3665    1.4363   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1074    0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4194   -1.2022    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.8874   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.2195   -0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.0716    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.4189    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.5359    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.8650    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -2.4689   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.8875   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.3773    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.0019   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.0261   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    0.4861    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.6027   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    0.4592   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.6946    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    2.7280    0.3170 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  1
  7 20  1  0
  8 21  1  6
  9 22  1  0
 10 23  1  6
 11 24  1  0
 12 25  1  1
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  O   UNK     0      -6.002  -0.289   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.668   0.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -0.289   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.334  -1.829   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.001   0.481   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.001   2.021   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.667  -0.289   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.667  -1.829   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.667   0.481   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.667   2.021   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.001  -0.289   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.001  -1.829   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.334   0.481   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.668  -0.289   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.334   2.021   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0240292
HETATM    1  O1  UNL     1       2.539   0.761  -1.838  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.871   0.636  -0.631  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.227   0.621  -0.363  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.913   0.506   0.485  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.679   0.383   1.675  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.108  -0.772   0.406  1.00  0.00           C  
HETATM    7  O4  UNL     1       2.075  -1.825   0.375  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.198  -0.882  -0.764  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.385  -2.177  -0.668  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.857   0.155  -0.904  1.00  0.00           C  
HETATM   11  O6  UNL     1      -0.367   1.436  -1.013  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.941   0.107   0.138  1.00  0.00           C  
HETATM   13  O7  UNL     1      -2.419  -1.202   0.315  1.00  0.00           O  
HETATM   14  C7  UNL     1      -3.189   0.887  -0.278  1.00  0.00           C  
HETATM   15  O8  UNL     1      -2.961   2.219  -0.502  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.546   0.072   0.421  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.317   1.419   0.576  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.039  -0.536   1.657  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.529  -0.865   1.341  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.860  -2.469  -0.337  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.800  -0.888  -1.694  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.423  -2.377   0.296  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.434  -0.002  -1.888  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.734   2.026  -0.320  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.606   0.486   1.103  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.682  -1.603  -0.537  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.584   0.459  -1.248  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.010   0.695   0.449  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.109   2.728   0.317  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

HMDB0240292
     RDKit          3D
2,3,4,5,6,7-Hexahydroxyheptanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.5387    0.7615   -1.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    0.6356   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.6215   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    0.5057    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.3834    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.7721    0.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0748   -1.8251    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.8821   -0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3851   -2.1770   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.1550   -0.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3665    1.4363   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1074    0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4194   -1.2022    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.8874   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.2195   -0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.0716    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.4189    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.5359    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.8650    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -2.4689   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.8875   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.3773    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.0019   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.0261   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    0.4861    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.6027   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    0.4592   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.6946    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    2.7280    0.3170 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  1
  7 20  1  0
  8 21  1  6
  9 22  1  0
 10 23  1  6
 11 24  1  0
 12 25  1  1
 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
(2XI)-D-glycero-D-gulo-heptonic acid	ChEBI
(2XI)-D-glycero-D-ido-heptonic acid	ChEBI
(2XI)-D-glycero-D-gulo-heptonate	Generator
(2XI)-D-glycero-D-ido-heptonate	Generator
2,3,4,5,6,7-Hexahydroxyheptanoate	Generator
(2XI)-D-gluco-heptonate	HMDB

Chemical Formula

C₇H₁₄O₈

Average Molecular Weight

226.181

Monoisotopic Molecular Weight

226.068867411

IUPAC Name

(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

Traditional Name

(2xi)-D-gluco-heptonic acid

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](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)/t2-,3-,4+,5-,6?/m1/s1

InChI Key

KWMLJOLKUYYJFJ-GASJEMHNSA-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

monocarboxylic acid (CHEBI:59201 )
carbohydrate acid (CHEBI:59201 )

Ontology

Not Available

Exogenous (HMDB: HMDB0240292)

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	19.74 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
AllCCS	[M-H]-	141.264	31661259
AllCCS	[M+H]+	149.998	31661259
DeepCCS	[M+H]+	153.433	30932474
DeepCCS	[M-H]-	151.037	30932474
DeepCCS	[M-2H]-	184.007	30932474
DeepCCS	[M+Na]+	159.346	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 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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	1.35 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3494 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	667.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	14.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	341.1 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	234.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	827.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	46.9 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	917.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	759.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.1 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	462.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,4,5,6,7-Hexahydroxyheptanoic acid	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O	3721.9	Standard polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O	2013.3	Standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O	2059.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TMS,isomer #1	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O	2016.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TMS,isomer #2	C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O	2008.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TMS,isomer #3	C[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C(O)C(=O)O	1992.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TMS,isomer #4	C[Si](C)(C)O[C@H]([C@@H](O)C(O)C(=O)O)[C@H](O)[C@H](O)CO	1980.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TMS,isomer #5	C[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	1992.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TMS,isomer #6	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2043.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2048.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O	2065.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #10	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2097.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2074.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #12	C[Si](C)(C)O[C@H]([C@@H](O)C(O)C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2040.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #13	C[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2052.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #14	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2082.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2067.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #16	C[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2041.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #17	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2065.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #18	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2057.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #19	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2085.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #2	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O	2063.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #20	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2072.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2094.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #3	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O	2048.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2071.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2081.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #6	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2095.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #7	C[Si](C)(C)O[C@H]([C@@H](CO)O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O	2068.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #8	C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O	2049.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TMS,isomer #9	C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2062.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O	2077.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #10	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2081.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #11	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2109.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #12	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2094.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #13	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2116.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #14	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2105.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #15	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2107.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #16	C[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O	2069.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #17	C[Si](C)(C)O[C@H]([C@@H](CO)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2090.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #18	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2117.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2091.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O	2078.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #20	C[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2078.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #21	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2116.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2087.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #23	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2119.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2103.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2119.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #26	C[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2068.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #27	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2099.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2061.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #29	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2111.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2096.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #30	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2079.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #31	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2106.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #32	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2088.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2063.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #34	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2102.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2100.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2106.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2087.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O	2076.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #7	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2098.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #8	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2119.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TMS,isomer #9	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2105.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O	2089.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #10	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2116.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #11	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2105.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #12	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2145.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #13	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2125.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #14	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2130.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #15	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2127.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #16	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2140.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #17	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2111.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #18	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2111.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #19	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2131.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2101.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #20	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2106.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #21	C[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2082.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #22	C[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2137.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2121.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #24	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2118.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2123.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2140.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #27	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2115.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2113.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2143.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2134.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2125.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #31	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2092.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2088.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #33	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2114.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2109.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2074.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2117.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2104.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #6	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2140.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2123.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #8	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2124.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TMS,isomer #9	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2118.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O	2112.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #10	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2142.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #11	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2109.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #12	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2119.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #13	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2127.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #14	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2123.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #15	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2128.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #16	C[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2115.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2131.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2136.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2135.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O	2128.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2131.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2120.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C	2144.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2113.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2134.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #6	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2152.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #7	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2113.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #8	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2128.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TMS,isomer #9	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2143.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2155.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,6TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2162.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,6TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2155.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,6TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2148.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,6TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2145.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,6TMS,isomer #6	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2136.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2168.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,7TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2228.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O	2310.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O	2281.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C(O)C(=O)O	2267.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(O)C(=O)O)[C@H](O)[C@H](O)CO	2252.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	2248.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2323.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2320.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O	2509.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2548.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2538.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(O)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2497.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2479.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2538.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2533.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2463.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2505.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2520.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2510.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O	2510.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2517.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2548.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O	2504.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2494.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2552.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2558.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O	2515.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O	2496.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2479.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O	2702.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2705.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2753.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2766.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2719.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2761.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2748.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O	2718.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2714.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2765.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2758.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O	2710.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2710.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2775.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2769.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2749.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2765.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2764.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2697.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2730.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2740.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2723.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2698.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2751.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2760.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2700.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2729.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2739.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2729.1	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2730.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2741.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O	2716.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2717.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2758.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2775.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O	2937.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2955.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2947.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2982.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2995.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2978.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3013.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2994.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2948.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2990.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2977.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2939.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2956.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H](C(O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2946.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2980.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2983.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2966.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2987.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2999.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2974.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2993.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2999.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2967.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2985.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2927.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2966.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2960.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2961.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2940.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2976.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	2943.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2985.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2982.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2950.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2984.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3173.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3159.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3170.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3189.0	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3168.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3176.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3160.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3174.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3182.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3172.5	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3174.7	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3179.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3178.2	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3160.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3180.3	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3171.4	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3180.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3168.8	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	3169.6	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3184.9	Semi standard non polar	33892256
2,3,4,5,6,7-Hexahydroxyheptanoic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3171.0	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 - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS (TBDMS_4_29) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS (TBDMS_5_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS (TBDMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS (TBDMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS (TBDMS_5_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid GC-MS ("2,3,4,5,6,7-Hexahydroxyheptanoic acid,4TBDMS,#15" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 10V, Positive-QTOF	splash10-0a6r-3590000000-7c7db5fd5ee40f888946	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 20V, Positive-QTOF	splash10-08fr-9400000000-2477dd13a8cd9ab6bd23	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 40V, Positive-QTOF	splash10-08i0-9100000000-54ac1b025c36ef308feb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 10V, Negative-QTOF	splash10-0ay3-9610000000-7d77bbab2576d4f9beba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 20V, Negative-QTOF	splash10-052u-9300000000-5caa444f88a697d33ce1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 40V, Negative-QTOF	splash10-0a4i-9100000000-999b12fd1897a0c3fe31	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 10V, Positive-QTOF	splash10-0a6r-3950000000-896a8de01886368c63db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 20V, Positive-QTOF	splash10-0gw0-9500000000-7f470b65e2381b6b73a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 40V, Positive-QTOF	splash10-03fr-9000000000-93330f741c32ef938b0c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 10V, Negative-QTOF	splash10-0pbi-9610000000-7ffd61fb1634eb0838e7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 20V, Negative-QTOF	splash10-0a4i-9100000000-3c6edf2737eaa4bad542	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6,7-Hexahydroxyheptanoic acid 40V, Negative-QTOF	splash10-0a4i-9000000000-e668db63924f7938bedc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

C00053259

Chemspider ID

55750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61888

PDB ID

Not Available

ChEBI ID

59201

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

Not Available

Showing metabocard for 2,3,4,5,6,7-Hexahydroxyheptanoic acid (HMDB0240292)

MOL for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D MOL for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D SDF for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D-SDF for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

PDB for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D PDB for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

SMILES for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

INCHI for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

Structure for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

3D Structure for HMDB0240292 (2,3,4,5,6,7-Hexahydroxyheptanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra