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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-12 19:22:04 UTC

Update Date

2023-02-21 17:16:38 UTC

HMDB ID

HMDB0003363

Secondary Accession Numbers

HMDB03363

Metabolite Identification

Common Name

Pectic acid

Description

Pectic 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pectate	Generator
a-D-Galacturonate	HMDB
a-D-Galacturonic acid	HMDB
alpha-D-Galacturonate	HMDB
Α-D-galacturonate	HMDB
Α-D-galacturonic acid	HMDB
alpha-delta-Galactopyranuronic acid	HMDB
alpha-delta-Galacturonic acid	HMDB
alpha-delta-Polygalacturonic acid	HMDB
Calcium pectate	HMDB
Calcium polygalacturonate	HMDB
D-Galacturonan	HMDB
D-Galacturonate	HMDB
delta-Galacturonan	HMDB
delta-Galacturonate	HMDB
delta-Galacturonic acid	HMDB
Galacturonan	HMDB
Galacturonate	HMDB
Poly(1,4-alpha-D-galacturonate)	HMDB
Poly(1,4-alpha-delta-galacturonate)	HMDB
Polygalacturonic acid	HMDB
Sodium pectate	HMDB
Sulfated polygalacturonic acid	HMDB
Polygalacturonic acid, aluminum salt	HMDB
Polygalacturonic acid, homopolymer sodium salt	HMDB
Polygalacturonic acid, sulfated	HMDB
Polygalacturonic acid, calcium salt	HMDB
Polygalacturonic acid homopolymer	HMDB
Homogalacturonan	HMDB
Polygalacturonic acid, homopolymer (D)-isomer	HMDB
Sodium polygalacturonate	HMDB
Pectic acid	MeSH

Chemical Formula

C₆H₁₀O₇

Average Molecular Weight

194.1394

Monoisotopic Molecular Weight

194.042652674

IUPAC Name

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

Traditional Name

α-D-galacturonic acid

CAS Registry Number

9046-40-6

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 Key

AEMOLEFTQBMNLQ-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic 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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-galactopyranuronic acid (CHEBI:33885 )

Ontology

Not Available

Feces (PMID: 27543620)

Cellular substructure

Cytoplasm (HMDB: HMDB0003363)

Source

Endogenous

Endogenous (HMDB: HMDB0003363)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Quince (FooDB: FOOD00069)

Berry

Tropical fruit

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Lettuce (FooDB: FOOD00095)
Swamp cabbage (FooDB: FOOD00091)

Root vegetable

Other vegetable

Tuber

Potato (FooDB: FOOD00175)
Sweet potato (FooDB: FOOD00092)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Onion-family vegetable

Wild leek (FooDB: FOOD00396)
Garden onion (FooDB: FOOD00006)

Cabbage

White cabbage (FooDB: FOOD00887)
Cabbage (FooDB: FOOD00851)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Pea

Common pea (FooDB: FOOD00141)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)
Oat (FooDB: FOOD00022)
Rye (FooDB: FOOD00169)
Common wheat (FooDB: FOOD00187)

Nut

Pistachio (FooDB: FOOD00140)
European chestnut (FooDB: FOOD00363)

Gourd

Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0003363)

Pesticide (HMDB: HMDB0003363)

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0003363)
Cancer preventive (HMDB: HMDB0003363)

Antineoplastic agent (HMDB: HMDB0003363)
Hypoglycemic agent (HMDB: HMDB0003363)

Biological role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	295 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.79 m³·mol⁻¹	ChemAxon
Polarizability	16.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.023	31661259
DarkChem	[M-H]-	137.69	31661259
DeepCCS	[M+H]+	143.771	30932474
DeepCCS	[M-H]-	141.376	30932474
DeepCCS	[M-2H]-	174.702	30932474
DeepCCS	[M+Na]+	149.684	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	133.0	32859911
AllCCS	[M+Na-2H]-	133.6	32859911
AllCCS	[M+HCOO]-	134.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	0.62 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5426 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.0 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	308.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	732.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	350.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	28.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	304.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	223.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	753.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	620.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	46.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	861.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	646.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	346.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	383.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pectic acid	O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	3487.7	Standard polar	33892256
Pectic acid	O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	1625.5	Standard non polar	33892256
Pectic acid	O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	1711.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pectic acid,1TMS,isomer #1	C[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	1797.8	Semi standard non polar	33892256
Pectic acid,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O	1778.3	Semi standard non polar	33892256
Pectic acid,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]1O	1807.7	Semi standard non polar	33892256
Pectic acid,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O	1824.2	Semi standard non polar	33892256
Pectic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	1746.2	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	1769.0	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	1787.6	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #2	C[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	1800.3	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #3	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@@H]1O	1813.2	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #4	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	1810.9	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #5	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	1770.4	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #6	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@@H]1O	1806.9	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #7	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	1785.4	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	1791.7	Semi standard non polar	33892256
Pectic acid,2TMS,isomer #9	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	1803.1	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #1	C[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	1782.0	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #10	C[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	1830.4	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #2	C[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	1839.0	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #3	C[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)C	1797.7	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #4	C[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)C	1836.2	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #5	C[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	1837.9	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #6	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@@H]1O[Si](C)(C)C	1838.6	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #7	C[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)C	1851.8	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #8	C[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)C	1784.2	Semi standard non polar	33892256
Pectic acid,3TMS,isomer #9	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@H]1O[Si](C)(C)C	1836.6	Semi standard non polar	33892256
Pectic acid,4TMS,isomer #1	C[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	1936.0	Semi standard non polar	33892256
Pectic acid,4TMS,isomer #2	C[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)C	1936.9	Semi standard non polar	33892256
Pectic acid,4TMS,isomer #3	C[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)C	1945.8	Semi standard non polar	33892256
Pectic acid,4TMS,isomer #4	C[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)C	1907.3	Semi standard non polar	33892256
Pectic acid,4TMS,isomer #5	C[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)C	1939.8	Semi standard non polar	33892256
Pectic acid,5TMS,isomer #1	C[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)C	1993.4	Semi standard non polar	33892256
Pectic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	2060.7	Semi standard non polar	33892256
Pectic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O	2045.4	Semi standard non polar	33892256
Pectic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]1O	2074.1	Semi standard non polar	33892256
Pectic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O	2091.6	Semi standard non polar	33892256
Pectic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	2021.5	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #1	CC(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	2263.2	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #10	CC(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	2291.1	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #2	CC(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	2264.5	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #3	CC(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	2286.8	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #4	CC(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)C	2272.7	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #5	CC(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)C	2273.9	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #6	CC(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]1O	2283.3	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #7	CC(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)C	2264.7	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #8	CC(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	2294.2	Semi standard non polar	33892256
Pectic acid,2TBDMS,isomer #9	CC(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)C	2293.5	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #1	CC(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	2524.3	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #10	CC(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	2538.4	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #2	CC(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	2522.3	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #3	CC(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)C	2526.3	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #4	CC(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)C	2493.9	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #5	CC(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	2511.3	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #6	CC(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)C	2509.5	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #7	CC(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)C	2548.6	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #8	CC(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)C	2515.1	Semi standard non polar	33892256
Pectic acid,3TBDMS,isomer #9	CC(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)C	2506.0	Semi standard non polar	33892256
Pectic acid,4TBDMS,isomer #1	CC(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	2745.8	Semi standard non polar	33892256
Pectic acid,4TBDMS,isomer #2	CC(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)C	2747.0	Semi standard non polar	33892256
Pectic acid,4TBDMS,isomer #3	CC(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)C	2736.1	Semi standard non polar	33892256
Pectic acid,4TBDMS,isomer #4	CC(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)C	2747.8	Semi standard non polar	33892256
Pectic acid,4TBDMS,isomer #5	CC(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)C	2765.1	Semi standard non polar	33892256
Pectic acid,5TBDMS,isomer #1	CC(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)C	2964.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pectic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-5900000000-4145d7dbe91803d8047f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectic acid GC-MS (5 TMS) - 70eV, Positive	splash10-000l-6242950000-7b610ed98440b47c2a32	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pectic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 10V, Positive-QTOF	splash10-004j-0900000000-6a9a5aa935dacf9a0639	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 20V, Positive-QTOF	splash10-004j-1900000000-089cf378755226bdb184	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 40V, Positive-QTOF	splash10-052r-9500000000-e57843f461582ce2d542	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 10V, Negative-QTOF	splash10-0007-1900000000-ff3896e4e300eaf408f4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 20V, Negative-QTOF	splash10-0035-4900000000-78473708a7867d8c7fc3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 40V, Negative-QTOF	splash10-0006-9200000000-47b1621c98981a6c3318	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 10V, Negative-QTOF	splash10-0006-3900000000-64f3d0eb26f7bc8ca624	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 20V, Negative-QTOF	splash10-0a73-9300000000-329488f791f643b1c308	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 40V, Negative-QTOF	splash10-0a4l-9000000000-474e82a5911096bc3b39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 10V, Positive-QTOF	splash10-0002-0900000000-2877a7e6d3ecd32cf172	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 20V, Positive-QTOF	splash10-000b-7900000000-d748e59637b495442c9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectic acid 40V, Positive-QTOF	splash10-03dl-9100000000-40ac961f184de816ed86	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

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 ]
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

114500 (Colorectal cancer)

External Links

DrugBank ID

DB03511

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021453

KNApSAcK ID

Not Available

Chemspider ID

393411

KEGG Compound ID

C00470

BioCyc ID

PECTATE

BiGG ID

Not Available

Wikipedia Link

Pectic acid

METLIN ID

6904

PubChem Compound

445929

PDB ID

Not Available

ChEBI ID

33885

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Serban D, Rordorf-Adam C: Binding characteristics of human serum amyloid P component. Scand J Immunol. 1987 Mar;25(3):275-81. [PubMed:3105045 ]
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

Showing metabocard for Pectic acid (HMDB0003363)

MOL for HMDB0003363 (Pectic acid)

3D MOL for HMDB0003363 (Pectic acid)

3D SDF for HMDB0003363 (Pectic acid)

3D-SDF for HMDB0003363 (Pectic acid)

PDB for HMDB0003363 (Pectic acid)

3D PDB for HMDB0003363 (Pectic acid)

SMILES for HMDB0003363 (Pectic acid)

INCHI for HMDB0003363 (Pectic acid)

Structure for HMDB0003363 (Pectic acid)

3D Structure for HMDB0003363 (Pectic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes