ContaminantDB: b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:53:46 UTC

Update Date

2016-11-09 01:20:50 UTC

Accession Number

CHEM033051

Identification

Common Name

b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose

Class

Small Molecule

Description

b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose is found in green vegetables. b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose is isolated from the hydrolysate of the mucilage in the roots of Abelmoschus manihot (aibika) and Althaea officinalis (marsh mallow).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(2-Carboxy-6-{[2-({2-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₃₆H₅₄O₃₃

Average Molecular Mass

1014.794 g/mol

Monoisotopic Mass

1014.255 g/mol

CAS Registry Number

71562-84-0

IUPAC Name

4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

Traditional Name

SMILES

CC1OC(O)C(OC2OC(C(OC3OC(C)C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C(O)=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)

InChI Key

GIFHBZRJNAUTFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	76.3 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-8.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	533.95 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	194.37 m³·mol⁻¹	ChemAxon
Polarizability	90.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0801316096-41c19c5125fc401ff598	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0901315031-7e03c2a875f29ae8ef26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02tj-0902425021-4f81cecfc406e4c4e550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3301001139-5dffa47e36cd0047b604	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ta-1904123147-d7715da0035803f2fa58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-3905034245-0b08fc013a7f81403475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-7000100039-9f999a5493e78abf60f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-5809115036-36b7ae0b09567a80e0df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01si-3900000023-19fa80431bdd055bc232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-6100000009-e956fdde74e30c363d6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0i0s-6104300029-0b7a21b2ca25065542fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abd-9303411037-662480aaa3d80d6086a2	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039729

FooDB ID

FDB019368

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131752712

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose (CHEM033051)

Structure for CHEM033051: b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose