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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-12 20:13:01 UTC
Update Date2021-09-14 15:19:03 UTC
HMDB IDHMDB0003402
Secondary Accession Numbers
  • HMDB03402
Metabolite Identification
Common NamePectin
DescriptionPectin, also known as galacturonate or D-lyxose, is a structural acidic heteropolysaccharide contained in the primary and middle lamella and cell walls of terrestrial plants. Its main component is galacturonic acid, a sugar acid derived from galactose. It was first isolated and described in 1825 by Henri Braconnot. It is produced commercially as a white to light brown powder, mainly extracted from citrus fruits, and is used in food as a gelling agent, particularly in jams and jellies. It is also used in dessert fillings, medicines, sweets, as a stabiliser in fruit juices and milk drinks, and as a source of dietary fibre. In plant biology, pectin consists of a complex set of polysaccharides (see below) that are present in most primary cell walls and are particularly abundant in the non-woody parts of terrestrial plants. Pectin is a major component of the middle lamella, where it helps to bind cells together, but is also found in primary cell walls. Pectin is deposited by exocytosis into the cell wall via vesicles produced in the golgi. Pectin is a natural part of the human diet, but does not contribute significantly to nutrition. The daily intake of pectin from fruits and vegetables can be estimated to be around 5g if approximately 500g of fruits and vegetables are consumed per day.
Structure
Data?1582752274
Synonyms
ValueSource
(+)-XyloseHMDB
2,3,4,5-TetrahydroxypentanalHMDB
D-LyxoseHMDB
DL-XyloseHMDB
L(+)-XyloseHMDB
L-LyxoseHMDB
LyxoseHMDB
Pectin sugarHMDB
PectinoseHMDB
PentoseHMDB
TrobicinHMDB
Pectinic acidHMDB
Calcium pectinateHMDB
Methoxy pectinHMDB
MethoxylpectinHMDB
MethoxypectinHMDB
Zinc pectinateHMDB
GalacturonateHMDB
b-D-GalacturonateHMDB
b-D-Galacturonic acidHMDB
beta-D-GalacturonateHMDB
Β-D-galacturonateHMDB
Β-D-galacturonic acidHMDB
PectinMeSH
b-D-GalactopyranuronateGenerator
b-D-Galactopyranuronic acidGenerator
beta-D-GalactopyranuronateGenerator
Β-D-galactopyranuronateGenerator
Β-D-galactopyranuronic acidGenerator
Chemical FormulaC6H10O7
Average Molecular Weight194.1394
Monoisotopic Molecular Weight194.042652674
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Traditional Nameβ-D-galactopyranuronic acid
CAS Registry Number9000-69-5
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-DTEWXJGMSA-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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available131.4http://allccs.zhulab.cn/database/detail?ID=AllCCS00002112
Predicted Molecular Properties
PropertyValueSource
Water Solubility295 g/LALOGPS
logP10(-2.3) g/LALOGPS
logP10(-2.6) g/LChemAxon
logS10(0.18) g/LALOGPS
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
Polarizability16.37 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]+142.74731661259
DarkChem[M-H]-137.89231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PectinO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O3487.7Standard polar33892256
PectinO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O1625.5Standard non polar33892256
PectinO[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
Pectin,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
Pectin,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
Pectin,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
Pectin,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O[C@H]1O1824.2Semi standard non polar33892256
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,2TMS,isomer #3C[Si](C)(C)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O1813.2Semi standard non polar33892256
Pectin,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
Pectin,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
Pectin,2TMS,isomer #6C[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]1O1806.9Semi standard non polar33892256
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,3TMS,isomer #4C[Si](C)(C)O[C@@H]1O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O1836.2Semi standard non polar33892256
Pectin,3TMS,isomer #5C[Si](C)(C)O[C@@H]1O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1837.9Semi standard non polar33892256
Pectin,3TMS,isomer #6C[Si](C)(C)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1838.6Semi standard non polar33892256
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O[C@H]1O2091.6Semi standard non polar33892256
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2286.8Semi standard non polar33892256
Pectin,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
Pectin,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
Pectin,2TBDMS,isomer #6CC(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]1O2283.3Semi standard non polar33892256
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,3TBDMS,isomer #4CC(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[Si](C)(C)C(C)(C)C)[C@H]1O2493.9Semi standard non polar33892256
Pectin,3TBDMS,isomer #5CC(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]1O[Si](C)(C)C(C)(C)C2511.3Semi standard non polar33892256
Pectin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](C(=O)O)[C@H](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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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
Pectin,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 - Pectin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fvi-3900000000-623cfb10797e088f31a32016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pectin GC-MS (5 TMS) - 70eV, Positivesplash10-000l-6242950000-7b610ed98440b47c2a322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pectin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pectin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pectin Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00kr-6900000000-a4a0a279e2e16f4326772012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pectin Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-000i-9100000000-1c90dbe22f830f93ad0f2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pectin Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-004i-9000000000-cefd20d23fb5136d21042012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 10V, Positive-QTOFsplash10-002b-0900000000-142e51c19f7b152d18e62016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 20V, Positive-QTOFsplash10-056s-1900000000-80978d6e9cf43c2a99ae2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 40V, Positive-QTOFsplash10-0a4r-9400000000-fe9d58fcfd8f4880243e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 10V, Negative-QTOFsplash10-0007-2900000000-eecfa94a9428872c9b562016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 20V, Negative-QTOFsplash10-000w-4900000000-c10f02b5bf83d62924f02016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 40V, Negative-QTOFsplash10-052f-9200000000-21b195d29543b18b85952016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 10V, Positive-QTOFsplash10-0002-0900000000-2877a7e6d3ecd32cf1722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 20V, Positive-QTOFsplash10-000b-7900000000-d748e59637b495442c9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 40V, Positive-QTOFsplash10-03dl-9100000000-40ac961f184de816ed862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 10V, Negative-QTOFsplash10-0006-3900000000-64f3d0eb26f7bc8ca6242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 20V, Negative-QTOFsplash10-0a73-9300000000-329488f791f643b1c3082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pectin 40V, Negative-QTOFsplash10-0a4l-9000000000-474e82a5911096bc3b392021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Lysosome
Biospecimen Locations
  • Urine
Tissue Locations
  • Adipose Tissue
  • Bladder
  • Epidermis
  • Fibroblasts
  • Intestine
  • Kidney
  • Neuron
  • Placenta
  • Platelet
  • Prostate
  • Skeletal Muscle
  • Spleen
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified5.26 (4.0-7.0) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Bladder cancer
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03652
Phenol Explorer Compound IDNot Available
FooDB IDFDB023162
KNApSAcK IDNot Available
Chemspider ID390200
KEGG Compound IDC08348
BioCyc IDPECTIN
BiGG ID34162
Wikipedia LinkPectin
METLIN ID6916
PubChem Compound441476
PDB IDNot Available
ChEBI ID47954
Food Biomarker OntologyNot Available
VMH IDPECT
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceGu, Qu-Ming; Nickol, Robert G.; Cheng, H. N. Enzyme-catalyzed modification of pectin. Polymer Preprints (American Chemical Society, Division of Polymer Chemistry) (2003), 44(2), 608-609.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Andoh A, Bamba T, Sasaki M: Physiological and anti-inflammatory roles of dietary fiber and butyrate in intestinal functions. JPEN J Parenter Enteral Nutr. 1999 Sep-Oct;23(5 Suppl):S70-3. [PubMed:10483900 ]
  3. Fleming SE, Marthinsen D, Kuhnlein H: Colonic function and fermentation in men consuming high fiber diets. J Nutr. 1983 Dec;113(12):2535-44. [PubMed:6317826 ]
  4. Lewinska D, Rosinski S, Piatkiewicz W: A new pectin-based material for selective LDL-cholesterol removal. Artif Organs. 1994 Mar;18(3):217-22. [PubMed:8185488 ]
  5. Kelsay JL, Goering HK, Behall KM, Prather ES: Effect of fiber from fruits and vegetables on metabolic responses of human subjects: fiber intakes, fecal excretions, and apparent digestibilities. Am J Clin Nutr. 1981 Sep;34(9):1849-52. [PubMed:6269418 ]
  6. Baig MM, Cerda JJ: Pectin: its interaction with serum lipoproteins. Am J Clin Nutr. 1981 Jan;34(1):50-3. [PubMed:7446458 ]
  7. Lairon D, Lafont H, Vigne JL, Nalbone G, Leonardi J, Hauton JC: Effects of dietary fibers and cholestyramine on the activity of pancreatic lipase in vitro. Am J Clin Nutr. 1985 Oct;42(4):629-38. [PubMed:2996326 ]
  8. Miettinen TA, Tarpila S: Effect of pectin on serum cholesterol, fecal bile acids and biliary lipids in normolipidemic and hyperlipidemic individuals. Clin Chim Acta. 1977 Sep 1;79(2):471-7. [PubMed:890983 ]
  9. Bosaeus I, Carlsson NG, Sandberg AS, Andersson H: Effect of wheat bran and pectin on bile acid and cholesterol excretion in ileostomy patients. Hum Nutr Clin Nutr. 1986 Nov;40(6):429-40. [PubMed:3025137 ]
  10. Fan TY, Feng QQ, Jia CR, Fan Q, Li CA, Bai XL: Protective effect of Weikang decoction and partial ingredients on model rat with gastric mucosa ulcer. World J Gastroenterol. 2005 Feb 28;11(8):1204-9. [PubMed:15754406 ]
  11. Levy MC, Edwards-Levy F: Coating alginate beads with cross-linked biopolymers: a novel method based on a transacylation reaction. J Microencapsul. 1996 Mar-Apr;13(2):169-83. [PubMed:8999122 ]
  12. Veldman FJ, Nair CH, Vorster HH, Vermaak WJ, Jerling JC, Oosthuizen W, Venter CS: Possible mechanisms through which dietary pectin influences fibrin network architecture in hypercholesterolaemic subjects. Thromb Res. 1999 Mar 15;93(6):253-64. [PubMed:10093966 ]

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