Hmdb loader

Showing metabocard for Glucaric acid (HMDB0000663)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (11) Show 11 proteinsXML
enzymes (11) Show 11 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:02 UTC
HMDB IDHMDB0000663
Secondary Accession Numbers
  • HMDB0029881
  • HMDB00663
  • HMDB29881
Metabolite Identification
Common NameGlucaric acid
DescriptionGlucaric acid, also known as glucarate or D-saccharic acid, belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Glucaric acid is a sugar acid derived from D-glucose in which both the aldehydic carbon atom and the carbon atom bearing the primary hydroxyl group are oxidized to carboxylic acid groups. D-glucaric acid is found in fruits, vegetables, and mammals. The highest concentrations of glucaric acid are found in grapefruits, apples, oranges, and cruciferous vegetables (PMID: 18772850 ). Glucaric acid is produced through the oxidation of glucose. Cytochrome P450 is thought to be responsible for the production of D-glucaric acid in vivo (PMID: 3779687 ). In mammals, D-glucaric acid and D-glucaro-l,4-lactone are also known end-products of the D-glucuronic acid pathway (PMID: 18772850 ). Glucaric is available as a dietary supplement in the form of calcium D-glucarate and has been studied for therapeutic purposes including cholesterol reduction and cancer chemotherapy (PMID: 9101079 ). D-Glucaric acid has a potential use as a building block for a number of polymers, including new nylons and hyperbranched polyesters. D-glucaric acid produced from D-glucose has been successfully utilized to produce a hydroxylated nylon.
Structure
Data?1676999702
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000663 (Glucaric acid)


  Mrv1652309042000052D          

 14 13  0  0  0  0            999 V2000
 9992.3250 9992.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.0390 9992.4815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.7546 9992.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.4701 9992.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1836 9992.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4701 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7546 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0390 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6103 9992.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9990.8955 9992.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1808 9992.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8955 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6103 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3250 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0000663 (Glucaric acid)

HMDB0000663
     RDKit          3D
Glucaric acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.5026    1.1306    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.3148    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.9112    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.7217   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3754    2.0089    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.2506    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0096   -1.5472   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.1334   -0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6494    0.0802   -1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -0.6786    0.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6990   -2.0292   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.1152   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.8802   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.2048    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.4004   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    0.7176   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.5023    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.2278    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.6325   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    1.1951   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    0.9508   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.5996    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -2.2043   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    1.5166    0.7431 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  2  0
 12 14  1  0
  3 15  1  0
  4 16  1  6
  5 17  1  0
  6 18  1  1
  7 19  1  0
  8 20  1  6
  9 21  1  0
 10 22  1  1
 11 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0000663 (Glucaric acid)


  Mrv1652309042000052D          

 14 13  0  0  0  0            999 V2000
 9992.3250 9992.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.0390 9992.4815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.7546 9992.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.4701 9992.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1836 9992.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4701 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7546 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0390 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6103 9992.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9990.8955 9992.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1808 9992.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8955 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6103 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3250 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000663

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1

> <INCHI_KEY>
DSLZVSRJTYRBFB-LLEIAEIESA-N

> <FORMULA>
C6H10O8

> <MOLECULAR_WEIGHT>
210.1388

> <EXACT_MASS>
210.037567296

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.8047219717019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5410690508784013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.828604159491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7307040369214137

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
38.13840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saccharic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000663 (Glucaric acid)

HMDB0000663
     RDKit          3D
Glucaric acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.5026    1.1306    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.3148    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -0.9112    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.7217   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3754    2.0089    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.2506    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0096   -1.5472   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.1334   -0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6494    0.0802   -1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -0.6786    0.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6990   -2.0292   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.1152   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.8802   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.2048    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.4004   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    0.7176   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.5023    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.2278    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.6325   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    1.1951   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    0.9508   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.5996    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -2.2043   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    1.5166    0.7431 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  2  0
 12 14  1  0
  3 15  1  0
  4 16  1  6
  5 17  1  0
  6 18  1  1
  7 19  1  0
  8 20  1  6
  9 21  1  0
 10 22  1  1
 11 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0000663 (Glucaric acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8652.3408653.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8653.6738652.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8655.0098653.401   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8656.3448652.632   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8657.6768653.401   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8656.3448651.091   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8655.0098654.941   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8653.6738651.091   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8651.0068652.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8649.6728653.401   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8648.3378652.632   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8649.6728654.941   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8651.0068651.091   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8652.3408654.941   0.000  0.00  0.00           O+0
CONECT    1    2    9   14                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    1   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0000663 (Glucaric acid)

COMPND    HMDB0000663
HETATM    1  O1  UNL     1      -3.503   1.131   1.457  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.964   0.315   0.654  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.555  -0.911   0.509  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.730   0.722  -0.083  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.375   2.009   0.270  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.648  -0.251   0.302  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.010  -1.547  -0.055  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.689   0.133  -0.323  1.00  0.00           C  
HETATM    9  O5  UNL     1       0.649   0.080  -1.693  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.796  -0.679   0.283  1.00  0.00           C  
HETATM   11  O6  UNL     1       1.699  -2.029  -0.036  1.00  0.00           O  
HETATM   12  C6  UNL     1       3.099  -0.115  -0.182  1.00  0.00           C  
HETATM   13  O7  UNL     1       3.902  -0.880  -0.770  1.00  0.00           O  
HETATM   14  O8  UNL     1       3.384   1.205   0.040  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.454  -1.400  -0.371  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.939   0.718  -1.167  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.208   2.502   0.531  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.549  -0.228   1.408  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.057  -1.632  -1.028  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.867   1.195  -0.029  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.765   0.951  -2.137  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.722  -0.600   1.381  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.391  -2.204  -0.945  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.031   1.517   0.743  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7    8   18
CONECT    7   19
CONECT    8    9   10   20
CONECT    9   21
CONECT   10   11   12   22
CONECT   11   23
CONECT   12   13   13   14
CONECT   14   24
END
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SMILES for HMDB0000663 (Glucaric acid)

O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O
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INCHI for HMDB0000663 (Glucaric acid)

InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
D-(+)-Saccharic acidChEBI
D-Glucosaccharic acidChEBI
D-Saccharic acidChEBI
L-Gularic acidChEBI
Saccharic acidChEBI
D-Glucaric acidKegg
GlucarateKegg
D-(+)-SaccharateGenerator
D-GlucosaccharateGenerator
D-SaccharateGenerator
L-GularateGenerator
SaccharateGenerator
D-GlucarateGenerator
Acid, saccharicMeSH
Anhydrous calcium glucarateMeSH
Anhydrous calcium saccharateMeSH
Calcium glucarateMeSH
Calcium glucarate, anhydrousMeSH
Calcium saccharateMeSH
Calcium saccharate anhydrousMeSH
Calcium saccharate tetrahydrateMeSH
Calcium saccharate, anhydrousMeSH
D Glucaric acidMeSH
D Saccharic acidMeSH
Glucarate, anhydrous calciumMeSH
Glucarate, calciumMeSH
Glucosaccharic acidMeSH
L Gularic acidMeSH
Levo gularic acidMeSH
Levo-gularic acidMeSH
Saccharate tetrahydrate, calciumMeSH
Saccharate, anhydrous calciumMeSH
Saccharate, calciumMeSH
Tetrahydrate, calcium saccharateMeSH
Tetrahydroxyadipic acidMeSH
(2R,3S,4S,5S)-2,3,4,5-TetrahydroxyhexanedioateHMDB
(2R,3S,4S,5S)-2,3,4,5-Tetrahydroxyhexanedioic acidHMDB
D-TetrahydroxyadipateHMDB
D-Tetrahydroxyadipic acidHMDB
DL-Glucaric acidHMDB
GKRHMDB
Chemical FormulaC6H10O8
Average Molecular Weight210.1388
Monoisotopic Molecular Weight210.037567296
IUPAC Name(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
Traditional Namesaccharic acid
CAS Registry Number87-73-0
SMILES
O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O
InChI Identifier
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
InChI KeyDSLZVSRJTYRBFB-LLEIAEIESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Alpha-hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility912 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available133.3http://allccs.zhulab.cn/database/detail?ID=AllCCS00000379
Predicted Molecular Properties
PropertyValueSource
Water Solubility63.1 g/LALOGPS
logP-1.8ALOGPS
logP-3.1ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)2.83ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area155.52 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.14 m³·mol⁻¹ChemAxon
Polarizability16.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.97631661259
DarkChem[M-H]-142.58331661259
AllCCS[M+H]+146.0832859911
AllCCS[M-H]-135.20132859911
DeepCCS[M+H]+149.15330932474
DeepCCS[M-H]-146.75730932474
DeepCCS[M-2H]-179.88730932474
DeepCCS[M+Na]+155.06630932474
AllCCS[M+H]+146.132859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.432859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-136.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glucaric acidO[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O3320.0Standard polar33892256
Glucaric acidO[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O1675.9Standard non polar33892256
Glucaric acidO[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O1807.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glucaric acid,1TMS,isomer #1C[Si](C)(C)O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C(=O)O1798.9Semi standard non polar33892256
Glucaric acid,1TMS,isomer #2C[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)C(=O)O1798.9Semi standard non polar33892256
Glucaric acid,1TMS,isomer #3C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O1822.2Semi standard non polar33892256
Glucaric acid,1TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O1809.6Semi standard non polar33892256
Glucaric acid,1TMS,isomer #5C[Si](C)(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O1822.2Semi standard non polar33892256
Glucaric acid,1TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O1809.6Semi standard non polar33892256
Glucaric acid,2TMS,isomer #1C[Si](C)(C)O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O1876.8Semi standard non polar33892256
Glucaric acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)C(=O)O1872.1Semi standard non polar33892256
Glucaric acid,2TMS,isomer #11C[Si](C)(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1891.6Semi standard non polar33892256
Glucaric acid,2TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1876.0Semi standard non polar33892256
Glucaric acid,2TMS,isomer #13C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)C(=O)O1876.0Semi standard non polar33892256
Glucaric acid,2TMS,isomer #14C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1872.2Semi standard non polar33892256
Glucaric acid,2TMS,isomer #15C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O1872.1Semi standard non polar33892256
Glucaric acid,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O1861.9Semi standard non polar33892256
Glucaric acid,2TMS,isomer #3C[Si](C)(C)O[C@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1851.3Semi standard non polar33892256
Glucaric acid,2TMS,isomer #4C[Si](C)(C)O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1870.3Semi standard non polar33892256
Glucaric acid,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)C(=O)O1862.5Semi standard non polar33892256
Glucaric acid,2TMS,isomer #6C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)[C@H](O)C(=O)O1876.8Semi standard non polar33892256
Glucaric acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)C(=O)O1861.9Semi standard non polar33892256
Glucaric acid,2TMS,isomer #8C[Si](C)(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1870.3Semi standard non polar33892256
Glucaric acid,2TMS,isomer #9C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1862.5Semi standard non polar33892256
Glucaric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O1895.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)C(=O)O1916.2Semi standard non polar33892256
Glucaric acid,3TMS,isomer #11C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)C(=O)O1895.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #12C[Si](C)(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O1952.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #13C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O1920.9Semi standard non polar33892256
Glucaric acid,3TMS,isomer #14C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)C(=O)O1929.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #15C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C1928.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #16C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1916.2Semi standard non polar33892256
Glucaric acid,3TMS,isomer #17C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)C(=O)O1917.6Semi standard non polar33892256
Glucaric acid,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1914.9Semi standard non polar33892256
Glucaric acid,3TMS,isomer #19C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1917.6Semi standard non polar33892256
Glucaric acid,3TMS,isomer #2C[Si](C)(C)O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1923.0Semi standard non polar33892256
Glucaric acid,3TMS,isomer #20C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1914.9Semi standard non polar33892256
Glucaric acid,3TMS,isomer #3C[Si](C)(C)O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1952.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O1920.9Semi standard non polar33892256
Glucaric acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O1908.5Semi standard non polar33892256
Glucaric acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O1929.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1928.1Semi standard non polar33892256
Glucaric acid,3TMS,isomer #8C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)C(=O)O1923.0Semi standard non polar33892256
Glucaric acid,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)C(=O)O1908.5Semi standard non polar33892256
Glucaric acid,4TMS,isomer #1C[Si](C)(C)OC(=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)C(=O)O1955.4Semi standard non polar33892256
Glucaric acid,4TMS,isomer #10C[Si](C)(C)OC(=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)C(=O)O1955.4Semi standard non polar33892256
Glucaric acid,4TMS,isomer #11C[Si](C)(C)OC(=O)[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)O1967.7Semi standard non polar33892256
Glucaric acid,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1987.6Semi standard non polar33892256
Glucaric acid,4TMS,isomer #13C[Si](C)(C)OC(=O)[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)O1970.9Semi standard non polar33892256
Glucaric acid,4TMS,isomer #14C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C1983.6Semi standard non polar33892256
Glucaric acid,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1987.4Semi standard non polar33892256
Glucaric acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[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)O1967.7Semi standard non polar33892256
Glucaric acid,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C1987.6Semi standard non polar33892256
Glucaric acid,4TMS,isomer #4C[Si](C)(C)O[C@H](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(=O)O1976.5Semi standard non polar33892256
Glucaric acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[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)O1967.0Semi standard non polar33892256
Glucaric acid,4TMS,isomer #6C[Si](C)(C)OC(=O)[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)O1970.9Semi standard non polar33892256
Glucaric acid,4TMS,isomer #7C[Si](C)(C)OC(=O)[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)O1967.0Semi standard non polar33892256
Glucaric acid,4TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C1980.0Semi standard non polar33892256
Glucaric acid,4TMS,isomer #9C[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1983.6Semi standard non polar33892256
Glucaric acid,5TMS,isomer #1C[Si](C)(C)OC(=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[Si](C)(C)C)C(=O)O1973.8Semi standard non polar33892256
Glucaric acid,5TMS,isomer #2C[Si](C)(C)OC(=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)C(=O)O[Si](C)(C)C1987.2Semi standard non polar33892256
Glucaric acid,5TMS,isomer #3C[Si](C)(C)OC(=O)[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)O[Si](C)(C)C1981.9Semi standard non polar33892256
Glucaric acid,5TMS,isomer #4C[Si](C)(C)OC(=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[Si](C)(C)C)C(=O)O1973.8Semi standard non polar33892256
Glucaric acid,5TMS,isomer #5C[Si](C)(C)OC(=O)[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)O[Si](C)(C)C1987.2Semi standard non polar33892256
Glucaric acid,5TMS,isomer #6C[Si](C)(C)OC(=O)[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)O[Si](C)(C)C1981.9Semi standard non polar33892256
Glucaric acid,6TMS,isomer #1C[Si](C)(C)OC(=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[Si](C)(C)C)C(=O)O[Si](C)(C)C1997.7Semi standard non polar33892256
Glucaric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C(=O)O2067.6Semi standard non polar33892256
Glucaric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)C(=O)O2067.6Semi standard non polar33892256
Glucaric acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O2120.3Semi standard non polar33892256
Glucaric acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O2099.1Semi standard non polar33892256
Glucaric acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O2120.3Semi standard non polar33892256
Glucaric acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O2099.1Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O2308.7Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)C(=O)O2330.8Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2345.5Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2338.8Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2338.8Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2335.4Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O2330.8Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O2297.1Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2263.3Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O2312.8Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O2292.2Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)[C@H](O)C(=O)O2308.7Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)C(=O)O2297.1Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2312.8Semi standard non polar33892256
Glucaric acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O2292.2Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2534.5Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2555.6Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2534.5Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@H](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(=O)O2576.9Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[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)O2571.6Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[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)O2591.4Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2577.2Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2555.6Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[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)O2585.9Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2579.3Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[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)O2585.9Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](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(=O)O2532.9Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2579.3Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](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(=O)O2576.9Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[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)O2571.6Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2538.5Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[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)O2591.4Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C2577.2Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O2532.9Semi standard non polar33892256
Glucaric acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2538.5Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2779.8Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=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)C(=O)O2779.8Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O2818.8Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[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)O[Si](C)(C)C(C)(C)C2796.9Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O2817.6Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=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)C(=O)O[Si](C)(C)C(C)(C)C2800.2Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[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)O[Si](C)(C)C(C)(C)C2799.4Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O2818.8Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=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)C(=O)O[Si](C)(C)C(C)(C)C2796.9Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H](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(=O)O2798.4Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O2817.6Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O2817.6Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O2817.6Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=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)C(=O)O[Si](C)(C)C(C)(C)C2799.6Semi standard non polar33892256
Glucaric acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[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)O[Si](C)(C)C(C)(C)C2800.2Semi standard non polar33892256
Glucaric acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O3023.3Semi standard non polar33892256
Glucaric acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=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)C(=O)O[Si](C)(C)C(C)(C)C3006.9Semi standard non polar33892256
Glucaric acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3003.4Semi standard non polar33892256
Glucaric acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O3023.3Semi standard non polar33892256
Glucaric acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3006.9Semi standard non polar33892256
Glucaric acid,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3003.4Semi standard non polar33892256
Glucaric acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3229.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00kb-0951000000-900f03a7c305b77327a72014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0002-0931000000-0b5da9d9795e377e21312014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-000w-0934000000-065f1d82bf37b36468122014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-000t-0933000000-88564b1ce0ddb6a8ab412014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-MS (6 TMS)splash10-001l-0988100000-b295a3efe00c6ac42fb92014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-EI-TOF (Non-derivatized)splash10-000w-0934000000-065f1d82bf37b36468122017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-MS (Non-derivatized)splash10-001l-0988100000-b295a3efe00c6ac42fb92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Glucaric acid GC-EI-TOF (Non-derivatized)splash10-000t-0923000000-6490a1c6d0dfb83df0a32017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9400000000-5d870077c657dc484d462017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (6 TMS) - 70eV, Positivesplash10-00b9-6011394000-83b916b3001ad13cf34d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TBDMS_4_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TBDMS_5_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TBDMS_6_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS ("Glucaric acid,4TBDMS,#14" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucaric acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-0a4i-4290000000-dff4fd55a904d215586a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-0abi-9000000000-178202e29014c0d1d5942012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-0ab9-9000000000-c6d132cfd1374248952d2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0a4i-0390000000-f3fdb1545009312f6a252012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-000i-9620000000-1bde5d31aa638eab1df12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-052r-9000000000-fcfaa9b35c8d204ab0ec2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0ab9-9000000000-20e03e65e2d34a86ffba2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0ab9-9000000000-dd03e436136ea5ad38c42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-0390000000-f3fdb1545009312f6a252017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ , negative-QTOFsplash10-000i-9620000000-1bde5d31aa638eab1df12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ , negative-QTOFsplash10-052r-9000000000-fcfaa9b35c8d204ab0ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ , negative-QTOFsplash10-0ab9-9000000000-20e03e65e2d34a86ffba2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid LC-ESI-QQ , negative-QTOFsplash10-0ab9-9000000000-dd03e436136ea5ad38c42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid , negative-QTOFsplash10-000i-9310000000-bd910793555bb11fd0372017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid , positive-QTOFsplash10-0006-2960000000-b147e30a08581da984642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid 20V, Negative-QTOFsplash10-059i-9000000000-613b85fa3c0d461986b32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid 35V, Negative-QTOFsplash10-000i-9310000000-ede1713559571675b04d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid 10V, Negative-QTOFsplash10-000i-9530000000-87fcd3003f686bddb9992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Glucaric acid 40V, Negative-QTOFsplash10-05fu-9000000000-7fa748efe187f8a95a862021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucaric acid 10V, Positive-QTOFsplash10-03dl-2950000000-4213fb06e5d54a446f192017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucaric acid 20V, Positive-QTOFsplash10-0a70-8900000000-1c5b1e57a901b2c855102017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucaric acid 40V, Positive-QTOFsplash10-0a6r-9200000000-3d6d232455d3bf96a4612017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucaric acid 10V, Negative-QTOFsplash10-0a6r-8920000000-a1393eb5fa869e7c23f32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucaric acid 20V, Negative-QTOFsplash10-0a4r-9600000000-8c43d68278949dbece7f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucaric acid 40V, Negative-QTOFsplash10-0ar9-9300000000-98861fb518fdc09acc582017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, 5%_DMSO, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 5%_DMSO, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Mitochondria
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Liver
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
UrineDetected and Quantified8.4 (5.8-12.3) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified2.9 +/- 0.2 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified2.8 +/- 0.33 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified2.57 +/- 1.18 umol/mmol creatinineAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified1.19 +/- 0.64 umol/mmol creatinineAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified1.56 (0.27-4.0) umol/mmol creatinineNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified1.5 +/- 0.66 umol/mmol creatinineChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified26.533 +/- 12.667 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified3.91+/-5.53 umol/mmol creatinineInfant (0-1 year old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected and Quantified44.819 +/- 50.56 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB03603
Phenol Explorer Compound IDNot Available
FooDB IDFDB022169
KNApSAcK IDC00052287
Chemspider ID30577
KEGG Compound IDC00818
BioCyc IDD-GLUCARATE
BiGG ID35926
Wikipedia LinkSaccharic_acid
METLIN ID5633
PubChem Compound33037
PDB IDNot Available
ChEBI ID16002
Food Biomarker OntologyNot Available
VMH IDGLCR
MarkerDB IDNot Available
Good Scents IDrw1736771
References
Synthesis ReferenceBamba, K.; Kokoh, K. B.; Servat, K.; Leger, J.-M. Electrocatalytic oxidation of monosaccharides on platinum electrodes modified by thallium adatoms in carbonate buffered medium. Journal of Applied Electrochemistry (2006), 36(2), 233-238.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Matsushiro T, Suzuki N, Sato T, Maki T: Effects of diet on glucaric acid concentration in bile and the formation of calcium bilirubinate gallstones. Gastroenterology. 1977 Apr;72(4 Pt 1):630-3. [PubMed:320083 ]
  3. Roth B, Heimann G, Gladtke E: [Excretion of D-glucaric-acid in newborns with non-hemolytic hyperbilirubinemia after phenobarbital treatment (author's transl)]. Padiatr Padol. 1977;12(4):385-93. [PubMed:904946 ]
  4. Sorrell MF, Burnett DA, Tuma DJ, Barak AJ: Paradoxical urinary excretion of D-glucaric acid in acute viral hepatitis. Clin Pharmacol Ther. 1976 Sep;20(3):365-8. [PubMed:954355 ]
  5. Levy G, Khanna NN, Soda DM, Tsuzuki O, Stern L: Pharmacokinetics of acetaminophen in the human neonate: formation of acetaminophen glucuronide and sulfate in relation to plasma bilirubin concentration and D-glucaric acid excretion. Pediatrics. 1975 Jun;55(6):818-25. [PubMed:1134883 ]
  6. Traeger A, Horvath T, Rechenbach C, Javor T: Beta-adrenoceptor blocking drugs and cytochrome P-450: the influence of propranolol treatment on caffeine, antipyrine, D-glucaric acid and indocyanine green elimination in patients with hepatic disorders. Int J Clin Pharmacol Res. 1986;6(3):235-9. [PubMed:3744626 ]
  7. Herzberg M, Tenenbaum E, Fishel B, Wiener MH: D-Glucaric acid and gamma-glutamyltransferase as indices of hepatic enzyme induction in pregnancy. Clin Chem. 1977 Mar;23(3):596-8. [PubMed:13946 ]
  8. Zoltaszek R, Hanausek M, Kilianska ZM, Walaszek Z: [The biological role of D-glucaric acid and its derivatives: potential use in medicine]. Postepy Hig Med Dosw (Online). 2008 Sep 5;62:451-62. [PubMed:18772850 ]
  9. Marsh CA: Biosynthesis of D-glucaric acid in mammals: a free-radical mechanism? Carbohydr Res. 1986 Sep 15;153(1):119-31. doi: 10.1016/s0008-6215(00)90201-5. [PubMed:3779687 ]
  10. Walaszek Z, Szemraj J, Narog M, Adams AK, Kilgore J, Sherman U, Hanausek M: Metabolism, uptake, and excretion of a D-glucaric acid salt and its potential use in cancer prevention. Cancer Detect Prev. 1997;21(2):178-90. [PubMed:9101079 ]
  11. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 4-trimethylaminobutyraldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:
ALDH9A1
Uniprot ID:
P49189
Molecular weight:
56291.485
Reactions
D-Glucurono-6,3-lactone + NAD + Water → Glucaric acid + NADH + Hydrogen Iondetails
Enzyme Details
2. Alpha-aminoadipic semialdehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Multifunctional enzyme mediating important protective effects. Metabolizes betaine aldehyde to betaine, an important cellular osmolyte and methyl donor. Protects cells from oxidative stress by metabolizing a number of lipid peroxidation-derived aldehydes. Involved in lysine catabolism.
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Molecular weight:
58486.74
Reactions
D-Glucurono-6,3-lactone + NAD + Water → Glucaric acid + NADH + Hydrogen Iondetails
Enzyme Details
3. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
D-Glucurono-6,3-lactone + NAD + Water → Glucaric acid + NADH + Hydrogen Iondetails
Enzyme Details
4. Fatty aldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
D-Glucurono-6,3-lactone + NAD + Water → Glucaric acid + NADH + Hydrogen Iondetails
Enzyme Details
5. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
D-Glucurono-6,3-lactone + NAD + Water → Glucaric acid + NADH + Hydrogen Iondetails
Enzyme Details
6. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
7. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
8. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
9. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
10. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters