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Showing metabocard for Galacturonic acid (HMDB0002545)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:56 UTC
Update Date2023-02-21 17:16:26 UTC
HMDB IDHMDB0002545
Secondary Accession Numbers
  • HMDB0003348
  • HMDB02545
  • HMDB03348
Metabolite Identification
Common NameGalacturonic acid
DescriptionGalactopyranuronic acid is the pyranose form of D-galacturonic acid. It is a conjugate acid of a D-galactopyranuronate. Galacturonic acid is a sugar acid, an oxidized form of d-galactose. It is the main component of pectin, in which it exists as the polymer polygalacturonic acid. In its open form, it has an aldehyde group at C1 and a carboxylic acid group at C6. Other oxidized forms of d-galactose are d-galactonic acid (carboxylic group at C1) and meso-galactaric acid (mucic acid) (carboxylic groups at C1 and C6). It is also a uronic acid or hexuronic acid. Naturally occurring uronic acids are d-glucuronic acid, d-galacturonic acid, l-iduronic acid and d-mannuronic acid. Galacturonic acid, also known as D-galacturonate or sodium pectate, 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. Galacturonic acid exists in all living species, ranging from bacteria to humans. Galacturonic acid has been found in flaxseeds. Galacturonic acid has also been detected, but not quantified in several different foods, such as common grapes, cocoa beans, roselles, cow milk, and figs.
Structure
Data?1676999786
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002545 (Galacturonic acid)


  Mrv1652303202019002D          

 13 12  0  0  1  0            999 V2000
   12.6753   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1043   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2464   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6753   -3.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3898   -3.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9609   -3.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1043   -3.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2464   -3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188   -3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0002545 (Galacturonic acid)

HMDB0002545
     RDKit          3D
Galacturonic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6497    0.2405   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.8402    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.4964    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2842    1.3304    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.3107   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4382    1.4382   -1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.7541   -0.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233   -1.2615   -1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.4032   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3268   -1.6726   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.0837    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    1.2553    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.7065    2.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    1.6575    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.5358    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.8892    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.1700   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    1.1412   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -1.6217   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.5704   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.2025   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -1.5190   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -0.6711    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0002545 (Galacturonic acid)


  Mrv1652303202019002D          

 13 12  0  0  1  0            999 V2000
   12.6753   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1043   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -3.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2464   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188   -2.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6753   -3.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3898   -3.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9609   -3.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1043   -3.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2464   -3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188   -3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002545

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <INCHI_KEY>
IAJILQKETJEXLJ-RSJOWCBRSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.23442601587284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.248086025

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.262057101736255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2378873610898107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6897568428527263

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
37.213

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldehydo-D-galacturonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002545 (Galacturonic acid)

HMDB0002545
     RDKit          3D
Galacturonic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6497    0.2405   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.8402    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.4964    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2842    1.3304    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.3107   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4382    1.4382   -1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.7541   -0.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233   -1.2615   -1.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -0.4032   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3268   -1.6726   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.0837    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    1.2553    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.7065    2.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    1.6575    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.5358    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.8892    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.1700   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    1.1412   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -1.6217   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.5704   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.2025   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -1.5190   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -0.6711    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0002545 (Galacturonic acid)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0      23.661  -8.289   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      24.994  -4.439   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      22.327  -4.439   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.328  -8.289   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      19.660  -5.979   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      20.993  -8.289   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.662  -4.439   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.661  -6.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.994  -5.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.327  -5.979   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.328  -6.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.993  -6.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.662  -5.979   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   13                                                            
CONECT    8    1    9   10                                                  
CONECT    9    2    8   11                                                  
CONECT   10    3    8   12                                                  
CONECT   11    4    9   13                                                  
CONECT   12    5    6   10                                                  
CONECT   13    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0002545 (Galacturonic acid)

COMPND    HMDB0002545
HETATM    1  O1  UNL     1      -3.650   0.241  -0.821  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.067   0.840   0.056  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.678   0.496   0.494  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.284   1.330   1.485  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.774   0.311  -0.677  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.438   1.438  -1.391  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.242  -0.754  -0.600  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.423  -1.262  -1.952  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.646  -0.403  -0.215  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.327  -1.673  -0.320  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.907   0.084   1.127  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.645   1.255   1.467  1.00  0.00           O  
HETATM   13  O7  UNL     1       2.466  -0.706   2.138  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.575   1.657   0.539  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.784  -0.536   0.956  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.996   0.889   2.322  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.557  -0.170  -1.452  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.132   1.141  -2.288  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.165  -1.622  -0.055  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.985  -0.570  -2.429  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.132   0.203  -1.014  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.286  -1.519  -0.432  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.042  -0.671   3.063  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0002545 (Galacturonic acid)

O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
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INCHI for HMDB0002545 (Galacturonic acid)

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acidChEBI
D-Galacturonic acidChEBI
(2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoateGenerator
D-GalacturonateGenerator
GalacturonateGenerator
DL-Galacturonic acidHMDB
D-Galactopyranuronic acidHMDB
Galacturonic acid, (D)-isomerHMDB
Galacturonic acid, (alpha-D)-isomerHMDB
Galacturonic acid, calcium, sodium salt, (D)-isomerHMDB
Galacturonic acid, monosodium salt, (D)-isomerHMDB
Aldehydo-D-galacturonateHMDB
Polygalacturonic acid, aluminum saltHMDB
Sodium pectateHMDB
GalacturonanHMDB
HomogalacturonanHMDB
Pectic acidHMDB
Polygalacturonic acid homopolymerHMDB
Polygalacturonic acid, sulfatedHMDB
Calcium polygalacturonateHMDB
PectateHMDB
Polygalacturonic acidHMDB
Polygalacturonic acid, calcium saltHMDB
Polygalacturonic acid, homopolymer sodium saltHMDB
Sodium polygalacturonateHMDB
Anhydrogalacturonic acidHMDB
Calcium pectateHMDB
Polygalacturonic acid, homopolymer (D)-isomerHMDB
Aldehydo-D-galacturonic acidHMDB
(DL)-Galacturonic acidHMDB
(D)-Galacturonic acidHMDB
Galacturonic acidMeSH
Chemical FormulaC6H10O7
Average Molecular Weight194.1394
Monoisotopic Molecular Weight194.042652674
IUPAC Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Traditional Namealdehydo-D-galacturonic acid
CAS Registry Number14982-50-4
SMILES
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
InChI Identifier
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
InChI KeyIAJILQKETJEXLJ-RSJOWCBRSA-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
  • Hexose monosaccharide
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Monosaccharide
  • Fatty acyl
  • Hydroxy acid
  • Fatty acid
  • Alpha-hydroxy acid
  • Beta-hydroxy aldehyde
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Aldehyde
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point166.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point553.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.490 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available128.296http://allccs.zhulab.cn/database/detail?ID=AllCCS00000391
Predicted Molecular Properties
PropertyValueSource
Water Solubility100 g/LALOGPS
logP-2.3ALOGPS
logP-3.2ChemAxon
logS-0.29ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.21 m³·mol⁻¹ChemAxon
Polarizability16.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.831661259
DarkChem[M-H]-141.22531661259
DeepCCS[M+H]+148.66630932474
DeepCCS[M-H]-146.2730932474
DeepCCS[M-2H]-179.31230932474
DeepCCS[M+Na]+154.57830932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+146.832859911
AllCCS[M+Na]+147.832859911
AllCCS[M-H]-132.632859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-134.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.04 minutes32390414
Predicted by Siyang on May 30, 202210.7964 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid345.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid661.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid362.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid26.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid94.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid305.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid234.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)676.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid639.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid44.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid900.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate688.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA366.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water451.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Galacturonic acidO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O3132.1Standard polar33892256
Galacturonic acidO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O1542.4Standard non polar33892256
Galacturonic acidO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O1657.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Galacturonic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O1726.2Semi standard non polar33892256
Galacturonic acid,1TMS,isomer #2C[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O)C=O1696.5Semi standard non polar33892256
Galacturonic acid,1TMS,isomer #3C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C=O1689.2Semi standard non polar33892256
Galacturonic acid,1TMS,isomer #4C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O)C=O1695.9Semi standard non polar33892256
Galacturonic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O1698.4Semi standard non polar33892256
Galacturonic acid,1TMS,isomer #6C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O1877.0Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #1C[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@H](C=O)O[Si](C)(C)C1817.6Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #10C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C=O1767.6Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C=O1768.2Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #12C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O1875.6Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #13C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O)C=O1772.8Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #14C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O1887.2Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #15C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C1853.8Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #2C[Si](C)(C)O[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O1809.8Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #3C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H](C=O)O[Si](C)(C)C1842.3Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C=O)O[Si](C)(C)C1827.2Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #5C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O1935.6Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #6C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)C=O1770.5Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #7C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C=O1801.0Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C=O1795.7Semi standard non polar33892256
Galacturonic acid,2TMS,isomer #9C[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O1895.9Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #1C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C)[C@H](C=O)O[Si](C)(C)C1859.2Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #10C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C1943.9Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #11C[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=O1859.1Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #12C[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=O1868.6Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #13C[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O1926.1Semi standard non polar33892256
Galacturonic acid,3TMS,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=O1876.7Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #15C[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O1951.0Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #16C[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C1921.9Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #17C[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=O1835.9Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #18C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O1929.6Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #19C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C1905.5Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #2C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](C=O)O[Si](C)(C)C1896.0Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #20C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1896.5Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](C=O)O[Si](C)(C)C1879.4Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #4C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O1958.1Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #5C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H](C=O)O[Si](C)(C)C1893.7Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H](C=O)O[Si](C)(C)C1903.8Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #7C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O1959.5Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H](C=O)O[Si](C)(C)C1904.3Semi standard non polar33892256
Galacturonic acid,3TMS,isomer #9C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O1968.2Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #1C[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](C=O)O[Si](C)(C)C1904.0Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #10C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1975.9Semi standard non polar33892256
Galacturonic 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[Si](C)(C)C)[C@@H](O)C=O1920.3Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #12C[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O1977.4Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #13C[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C1962.5Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #14C[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1977.3Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #15C[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1947.6Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C=O)O[Si](C)(C)C1915.4Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O1969.7Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](C=O)O[Si](C)(C)C1926.3Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #5C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O1991.2Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #6C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C1975.5Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H](C=O)O[Si](C)(C)C1938.2Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #8C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O1980.9Semi standard non polar33892256
Galacturonic acid,4TMS,isomer #9C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O[Si](C)(C)C1975.3Semi standard non polar33892256
Galacturonic 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](C=O)O[Si](C)(C)C1938.8Semi standard non polar33892256
Galacturonic acid,5TMS,isomer #2C[Si](C)(C)OC=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(=O)O1984.8Semi standard non polar33892256
Galacturonic acid,5TMS,isomer #3C[Si](C)(C)OC=C(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)C1989.6Semi standard non polar33892256
Galacturonic acid,5TMS,isomer #4C[Si](C)(C)OC=C(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)C2003.7Semi standard non polar33892256
Galacturonic acid,5TMS,isomer #5C[Si](C)(C)OC=C(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)C1992.6Semi standard non polar33892256
Galacturonic acid,5TMS,isomer #6C[Si](C)(C)OC=C(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)C1967.0Semi standard non polar33892256
Galacturonic acid,6TMS,isomer #1C[Si](C)(C)OC=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(=O)O[Si](C)(C)C1999.4Semi standard non polar33892256
Galacturonic acid,6TMS,isomer #1C[Si](C)(C)OC=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(=O)O[Si](C)(C)C1978.5Standard non polar33892256
Galacturonic acid,6TMS,isomer #1C[Si](C)(C)OC=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(=O)O[Si](C)(C)C2060.3Standard polar33892256
Galacturonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O2013.7Semi standard non polar33892256
Galacturonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O)C=O1969.6Semi standard non polar33892256
Galacturonic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C=O1947.7Semi standard non polar33892256
Galacturonic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O)C=O1979.9Semi standard non polar33892256
Galacturonic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O1977.0Semi standard non polar33892256
Galacturonic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O2128.6Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@H](C=O)O[Si](C)(C)C(C)(C)C2259.0Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #10CC(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=O2216.2Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #11CC(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=O2230.4Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O2326.6Semi standard non polar33892256
Galacturonic acid,2TBDMS,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)[C@@H](O)C=O2236.2Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O2366.4Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C2345.2Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O2256.3Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H](C=O)O[Si](C)(C)C(C)(C)C2291.5Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C=O)O[Si](C)(C)C(C)(C)C2276.8Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O2388.3Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #6CC(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=O2218.9Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #7CC(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=O2263.7Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #8CC(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=O2261.7Semi standard non polar33892256
Galacturonic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)O2365.4Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #1CC(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](C=O)O[Si](C)(C)C(C)(C)C2506.8Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC=C(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)C2592.6Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #11CC(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=O2513.6Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #12CC(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=O2514.8Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC=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(=O)O2552.5Semi standard non polar33892256
Galacturonic acid,3TBDMS,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=O2522.1Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC=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(=O)O2603.6Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC=C(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)C2595.1Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #17CC(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=O2470.5Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC=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(=O)O2554.9Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC=C(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)C2560.1Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #2CC(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](C=O)O[Si](C)(C)C(C)(C)C2560.6Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC=C(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)C2553.7Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #3CC(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](C=O)O[Si](C)(C)C(C)(C)C2552.7Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=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(=O)O2553.6Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #5CC(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](C=O)O[Si](C)(C)C(C)(C)C2563.0Semi standard non polar33892256
Galacturonic 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](C=O)O[Si](C)(C)C(C)(C)C2573.4Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC=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(=O)O2578.1Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #8CC(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](C=O)O[Si](C)(C)C(C)(C)C2567.6Semi standard non polar33892256
Galacturonic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=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(=O)O2623.3Semi standard non polar33892256
Galacturonic acid,4TBDMS,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[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C2785.0Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2822.8Semi standard non polar33892256
Galacturonic 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[Si](C)(C)C(C)(C)C)[C@@H](O)C=O2753.1Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC=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(=O)O2799.6Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2803.7Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2818.7Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2781.6Semi standard non polar33892256
Galacturonic acid,4TBDMS,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[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C2773.0Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=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(=O)O2768.9Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #4CC(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](C=O)O[Si](C)(C)C(C)(C)C2762.4Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=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(=O)O2826.7Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2816.4Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #7CC(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](C=O)O[Si](C)(C)C(C)(C)C2799.5Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=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(=O)O2820.2Semi standard non polar33892256
Galacturonic acid,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2819.3Semi standard non polar33892256
Galacturonic 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](C=O)O[Si](C)(C)C(C)(C)C2965.3Semi standard non polar33892256
Galacturonic acid,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=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(=O)O3003.7Semi standard non polar33892256
Galacturonic acid,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2993.3Semi standard non polar33892256
Galacturonic acid,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2995.6Semi standard non polar33892256
Galacturonic acid,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2995.8Semi standard non polar33892256
Galacturonic acid,5TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2982.8Semi standard non polar33892256
Galacturonic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C3189.6Semi standard non polar33892256
Galacturonic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2996.8Standard non polar33892256
Galacturonic acid,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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(=O)O[Si](C)(C)C(C)(C)C2701.0Standard polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001160
KNApSAcK IDC00001120
Chemspider ID76444
KEGG Compound IDC08348
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkD-Galacturonic acid
METLIN ID6713
PubChem Compound84740
PDB IDNot Available
ChEBI ID47962
Food Biomarker OntologyNot Available
VMH IDGALUR
MarkerDB IDNot Available
Good Scents IDrw1233811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Wu AM, Song SC, Chen YY, Gilboa-Garber N: Defining the carbohydrate specificities of aplysia gonad lectin exhibiting a peculiar D-galacturonic acid affinity. J Biol Chem. 2000 May 12;275(19):14017-24. [PubMed:10799474 ]
  2. Hommes FA, Varghese M: High-performance liquid chromatography of urinary oligosaccharides in the diagnosis of glycoprotein degradation disorders. Clin Chim Acta. 1991 Dec 16;203(2-3):211-24. [PubMed:1777982 ]

Enzymes

Enzyme Details
1. 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
2. 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
3. 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
4. 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
5. 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
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
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:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215