Hmdb loader

Showing metabocard for Pectic acid (HMDB0003363)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-12 19:22:04 UTC
Update Date2023-02-21 17:16:38 UTC
HMDB IDHMDB0003363
Secondary Accession Numbers
  • HMDB03363
Metabolite Identification
Common NamePectic acid
DescriptionPectic acid is a water insoluble, transparent gelatinous acid existing in ripe fruit and some vegetables. Pectic acid exists in the cell walls of plant tissues, and these substances are ingested from vegetables, fruits, etc. Pectic substances are dealt with as dietary fibers, but other physiological functions are not clear. Pectic acid is degraded in the digestive tract of man and it is considered that digestion is by the action of intestinal bacteria. Pectic acid is mainly degraded to 4,5-unsaturated digalacturonic acid and perhaps to 4,5-unsaturated trigalacturonic acid, by the action of the enzymes from bacteria such as Bacteroides sp. and Clostridium sp. in the human digestive tract. Then, they are used as carbon sources by these pectic-acid-using bacteria. (PMID: 12111144 ).
Structure
Data?1676999798
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003363 (Pectic acid)


  Mrv0541 02231216592D          

 13 13  0  0  0  0            999 V2000
   -0.4391    0.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4391   -0.4460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2778    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1493   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    0.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8664    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2778   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
 10 13  1  6  0  0  0
  7 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003363 (Pectic acid)

HMDB0003363
     RDKit          3D
Pectic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    1.9287    2.2340   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.1459   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    0.4779   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    0.5148    0.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008    1.2570    0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.2743   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7811    2.3088   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -0.0629   -0.5314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8691    0.0287   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.0808    0.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1381   -2.3307   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.8737    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1014   -0.9842   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.8916    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.4444    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.4862   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    1.9729    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.3877   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.8341    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.0091    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -3.0795    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -1.6742    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -1.7194   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  6
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
Download

3D SDF for HMDB0003363 (Pectic acid)


  Mrv0541 02231216592D          

 13 13  0  0  0  0            999 V2000
   -0.4391    0.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4391   -0.4460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2778    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1493   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    0.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8664    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2778   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
 10 13  1  6  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003363

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-BKBMJHBISA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26778435795166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-galacturonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003363 (Pectic acid)

HMDB0003363
     RDKit          3D
Pectic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    1.9287    2.2340   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.1459   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    0.4779   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    0.5148    0.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008    1.2570    0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.2743   -0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7811    2.3088   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -0.0629   -0.5314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8691    0.0287   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.0808    0.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1381   -2.3307   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.8737    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1014   -0.9842   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.8916    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.4444    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.4862   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    1.9729    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.3877   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.8341    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.0091    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -3.0795    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -1.6742    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -1.7194   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  6
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
Download

PDB for HMDB0003363 (Pectic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.820   0.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.820  -0.833   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.519   1.480   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.158   1.486   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.519  -1.595   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.145  -1.601   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.844   0.711   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.484   0.717   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.152   3.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.844  -0.833   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.519  -3.132   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.176   1.473   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.170  -1.601   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   12   10                                                  
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5   13    7                                                  
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0003363 (Pectic acid)

COMPND    HMDB0003363
HETATM    1  O1  UNL     1       1.929   2.234  -0.698  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.072   1.146  -0.109  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.277   0.478  -0.282  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.052   0.515   0.761  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.101   1.257   0.865  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.847   1.274  -0.308  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.781   2.309  -0.198  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.526  -0.063  -0.531  1.00  0.00           C  
HETATM    9  O5  UNL     1      -2.869   0.029  -0.171  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.802  -1.081   0.340  1.00  0.00           C  
HETATM   11  O6  UNL     1      -1.138  -2.331  -0.129  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.684  -0.874   0.300  1.00  0.00           C  
HETATM   13  O7  UNL     1       1.101  -0.984  -1.043  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.085   0.892   0.168  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.499   0.444   1.775  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.237   1.486  -1.199  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.649   1.973   0.163  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.481  -0.388  -1.577  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.206  -0.834   0.173  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.136  -1.009   1.399  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.841  -3.080   0.417  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.156  -1.674   0.878  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.757  -1.719  -1.143  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   12   15
CONECT    5    6
CONECT    6    7    8   16
CONECT    7   17
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   12   20
CONECT   11   21
CONECT   12   13   22
CONECT   13   23
END
Download

SMILES for HMDB0003363 (Pectic acid)

O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
Download

INCHI for HMDB0003363 (Pectic acid)

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PectateGenerator
a-D-GalacturonateHMDB
a-D-Galacturonic acidHMDB
alpha-D-GalacturonateHMDB
Α-D-galacturonateHMDB
Α-D-galacturonic acidHMDB
alpha-delta-Galactopyranuronic acidHMDB
alpha-delta-Galacturonic acidHMDB
alpha-delta-Polygalacturonic acidHMDB
Calcium pectateHMDB
Calcium polygalacturonateHMDB
D-GalacturonanHMDB
D-GalacturonateHMDB
delta-GalacturonanHMDB
delta-GalacturonateHMDB
delta-Galacturonic acidHMDB
GalacturonanHMDB
GalacturonateHMDB
Poly(1,4-alpha-D-galacturonate)HMDB
Poly(1,4-alpha-delta-galacturonate)HMDB
Polygalacturonic acidHMDB
Sodium pectateHMDB
Sulfated polygalacturonic acidHMDB
Polygalacturonic acid, aluminum saltHMDB
Polygalacturonic acid, homopolymer sodium saltHMDB
Polygalacturonic acid, sulfatedHMDB
Polygalacturonic acid, calcium saltHMDB
Polygalacturonic acid homopolymerHMDB
HomogalacturonanHMDB
Polygalacturonic acid, homopolymer (D)-isomerHMDB
Sodium polygalacturonateHMDB
Pectic acidMeSH
Chemical FormulaC6H10O7
Average Molecular Weight194.1394
Monoisotopic Molecular Weight194.042652674
IUPAC Name(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Traditional Nameα-D-galacturonic acid
CAS Registry Number9046-40-6
SMILES
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
InChI KeyAEMOLEFTQBMNLQ-BKBMJHBISA-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
  • Beta-hydroxy acid
  • Hydroxy acid
  • Pyran
  • Monosaccharide
  • Oxane
  • Hemiacetal
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility295 g/LALOGPS
logP-2.3ALOGPS
logP-2.6ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.79 m³·mol⁻¹ChemAxon
Polarizability16.27 ųChemAxon
Number of Rings1ChemAxon
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]+146.02331661259
DarkChem[M-H]-137.6931661259
DeepCCS[M+H]+143.77130932474
DeepCCS[M-H]-141.37630932474
DeepCCS[M-2H]-174.70230932474
DeepCCS[M+Na]+149.68430932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.332859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-134.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pectic acidO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O3487.7Standard polar33892256
Pectic acidO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O1625.5Standard non polar33892256
Pectic acidO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O1711.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pectic acid,1TMS,isomer #1C[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O1797.8Semi standard non polar33892256
Pectic acid,1TMS,isomer #2C[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O1778.3Semi standard non polar33892256
Pectic acid,1TMS,isomer #3C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]1O1807.7Semi standard non polar33892256
Pectic acid,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@@H](O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O1824.2Semi standard non polar33892256
Pectic acid,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O1746.2Semi standard non polar33892256
Pectic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O1769.0Semi standard non polar33892256
Pectic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O1787.6Semi standard non polar33892256
Pectic acid,2TMS,isomer #2C[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1800.3Semi standard non polar33892256
Pectic acid,2TMS,isomer #3C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C)[C@@H]1O1813.2Semi standard non polar33892256
Pectic acid,2TMS,isomer #4C[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1810.9Semi standard non polar33892256
Pectic acid,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1770.4Semi standard non polar33892256
Pectic acid,2TMS,isomer #6C[Si](C)(C)O[C@H]1[C@@H](O)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H]1O1806.9Semi standard non polar33892256
Pectic acid,2TMS,isomer #7C[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1785.4Semi standard non polar33892256
Pectic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O1791.7Semi standard non polar33892256
Pectic acid,2TMS,isomer #9C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]1O[Si](C)(C)C1803.1Semi standard non polar33892256
Pectic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O1782.0Semi standard non polar33892256
Pectic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O1830.4Semi standard non polar33892256
Pectic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O1839.0Semi standard non polar33892256
Pectic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1797.7Semi standard non polar33892256
Pectic acid,3TMS,isomer #4C[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1836.2Semi standard non polar33892256
Pectic acid,3TMS,isomer #5C[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O1837.9Semi standard non polar33892256
Pectic acid,3TMS,isomer #6C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1838.6Semi standard non polar33892256
Pectic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C1851.8Semi standard non polar33892256
Pectic acid,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1784.2Semi standard non polar33892256
Pectic acid,3TMS,isomer #9C[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1836.6Semi standard non polar33892256
Pectic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O1936.0Semi standard non polar33892256
Pectic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C1936.9Semi standard non polar33892256
Pectic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1945.8Semi standard non polar33892256
Pectic acid,4TMS,isomer #4C[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1907.3Semi standard non polar33892256
Pectic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1939.8Semi standard non polar33892256
Pectic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1993.4Semi standard non polar33892256
Pectic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O2060.7Semi standard non polar33892256
Pectic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O2045.4Semi standard non polar33892256
Pectic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]1O2074.1Semi standard non polar33892256
Pectic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O2091.6Semi standard non polar33892256
Pectic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O2021.5Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O2263.2Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O2291.1Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2264.5Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2286.8Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2272.7Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2273.9Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2283.3Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2264.7Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2294.2Semi standard non polar33892256
Pectic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2293.5Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O2524.3Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O2538.4Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O2522.3Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2526.3Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2493.9Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2511.3Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2509.5Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2548.6Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2515.1Semi standard non polar33892256
Pectic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2506.0Semi standard non polar33892256
Pectic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O2745.8Semi standard non polar33892256
Pectic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O[Si](C)(C)C(C)(C)C2747.0Semi standard non polar33892256
Pectic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O[Si](C)(C)C(C)(C)C2736.1Semi standard non polar33892256
Pectic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2747.8Semi standard non polar33892256
Pectic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O[Si](C)(C)C(C)(C)C2765.1Semi standard non polar33892256
Pectic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[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]1O[Si](C)(C)C(C)(C)C2964.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pectic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-5900000000-4145d7dbe91803d8047f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pectic acid GC-MS (5 TMS) - 70eV, Positivesplash10-000l-6242950000-7b610ed98440b47c2a322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pectic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 10V, Positive-QTOFsplash10-004j-0900000000-6a9a5aa935dacf9a06392015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 20V, Positive-QTOFsplash10-004j-1900000000-089cf378755226bdb1842015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 40V, Positive-QTOFsplash10-052r-9500000000-e57843f461582ce2d5422015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 10V, Negative-QTOFsplash10-0007-1900000000-ff3896e4e300eaf408f42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 20V, Negative-QTOFsplash10-0035-4900000000-78473708a7867d8c7fc32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 40V, Negative-QTOFsplash10-0006-9200000000-47b1621c98981a6c33182015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 10V, Negative-QTOFsplash10-0006-3900000000-64f3d0eb26f7bc8ca6242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 20V, Negative-QTOFsplash10-0a73-9300000000-329488f791f643b1c3082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-474e82a5911096bc3b392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 10V, Positive-QTOFsplash10-0002-0900000000-2877a7e6d3ecd32cf1722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 20V, Positive-QTOFsplash10-000b-7900000000-d748e59637b495442c9e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectic acid 40V, Positive-QTOFsplash10-03dl-9100000000-40ac961f184de816ed862021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDDB03511
Phenol Explorer Compound IDNot Available
FooDB IDFDB021453
KNApSAcK IDNot Available
Chemspider ID393411
KEGG Compound IDC00470
BioCyc IDPECTATE
BiGG IDNot Available
Wikipedia LinkPectic acid
METLIN ID6904
PubChem Compound445929
PDB IDNot Available
ChEBI ID33885
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Serban D, Rordorf-Adam C: Binding characteristics of human serum amyloid P component. Scand J Immunol. 1987 Mar;25(3):275-81. [PubMed:3105045 ]
  2. Nakajima N, Ishihara K, Matsuura Y: Dietary-fiber-degrading enzymes from a human intestinal Clostridium and their application to oligosaccharide production from nonstarchy polysaccharides using immobilized cells. Appl Microbiol Biotechnol. 2002 Jul;59(2-3):182-9. Epub 2002 May 3. [PubMed:12111144 ]

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