Showing Compound 2-O-beta-D-Glucopyranuronosyl-D-mannose (FDB019360)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:18 UTC

Update date

2019-11-26 03:17:25 UTC

Primary ID

FDB019360

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-O-beta-D-Glucopyranuronosyl-D-mannose

Description

2-O-beta-D-Glucopyranuronosyl-D-mannose belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. 2-O-beta-D-Glucopyranuronosyl-D-mannose has been detected, but not quantified in, fruits. This could make 2-O-beta-D-glucopyranuronosyl-D-mannose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-O-beta-D-Glucopyranuronosyl-D-mannose.

CAS Number

4539-91-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	253 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.4	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.2 m³·mol⁻¹	ChemAxon
Polarizability	31.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H20O12

IUPAC name

3,4,5-trihydroxy-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid

InChI Identifier

InChI=1S/C12H20O12/c13-1-2-3(14)5(16)9(11(21)22-2)24-12-7(18)4(15)6(17)8(23-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)

InChI Key

BWAUGERKDLCYMO-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O

Average Molecular Weight

356.28

Monoisotopic Molecular Weight

356.095476104

Classification

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 40.45%; H 5.66%; O 53.89%	DFC
Melting Point	Not Available
Optical Rotation	[a]D -32 (H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-6579000000-fb3144e68959b7ac416f	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-2502049000-3cccff648b4b481c013d	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_5_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_5_36, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_6_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_6_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_6_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_6_22, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_6_23, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_7_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_7_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_7_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TMS_7_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TBDMS_2_28, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TBDMS_4_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TBDMS_4_45, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TBDMS_4_51, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, TBDMS_4_67, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-O-beta-D-Glucopyranuronosyl-D-mannose, "2-O-beta-D-Glucopyranuronosyl-D-mannose,5TMS,#11" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08gr-0905000000-d8bd71131a1ea957b3ea	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-1901000000-b3aacfcfa96dee58545c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-4900000000-44a5db4e2da3fa6a9df6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-3927000000-33ae15818bcea777e9e2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01td-2901000000-ae008775d807f3966237	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-4900000000-77fcd5c04d536ddebe08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0009000000-c359c5e63b32b55d5d44	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ei-2923000000-d6595124e043490abeff	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9720000000-0fd6b27545f4d9b18635	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0119000000-a784efe5b2d567fd80ea	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-8954000000-b2633e5c7fecab955a14	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9420000000-a7e6948289fd7b667b71	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39722

CRC / DFC (Dictionary of Food Compounds) ID

LXB41-L:LXB41-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-O-beta-D-Glucopyranuronosyl-D-mannose (FDB019360)

Structure for FDB019360 (2-O-beta-D-Glucopyranuronosyl-D-mannose)