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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2006-08-12 19:22:04 UTC
Update Date2017-10-23 19:04:03 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
Thumb
Synonyms
ValueSource
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
PectateHMDB
Poly(1,4-alpha-D-galacturonate)HMDB
Poly(1,4-alpha-delta-galacturonate)HMDB
Polygalacturonic acidHMDB
Sodium pectateHMDB
Sulfated polygalacturonic acidHMDB
Polygalacturonic acid, aluminum saltMeSH
Polygalacturonic acid, homopolymer sodium saltMeSH
Polygalacturonic acid, sulfatedMeSH
Polygalacturonic acid, calcium saltMeSH
Polygalacturonic acid homopolymerMeSH
HomogalacturonanMeSH
Polygalacturonic acid, homopolymer (D)-isomerMeSH
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
DescriptionThis compound belongs to the class of organic compounds known as glucuronic acid derivatives. These 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
Disposition

Biological Location:

  Subcellular:

Source:

Role

Industrial application:

  Pharmaceutical industry:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-5900000000-4145d7dbe91803d8047fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-000l-6242950000-7b610ed98440b47c2a32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0900000000-6a9a5aa935dacf9a0639View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-1900000000-089cf378755226bdb184View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9500000000-e57843f461582ce2d542View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-1900000000-ff3896e4e300eaf408f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0035-4900000000-78473708a7867d8c7fc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-47b1621c98981a6c3318View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB021453
KNApSAcK IDNot Available
Chemspider ID393411
KEGG Compound IDC00470
BioCyc IDPECTATE
BiGG IDNot Available
Wikipedia LinkPectate
METLIN ID6904
PubChem Compound445929
PDB IDADA
ChEBI ID33885
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

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
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
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
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
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
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