Showing Compound alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose (FDB019385)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:19 UTC

Update date

2019-11-26 03:17:26 UTC

Primary ID

FDB019385

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose

Description

alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose 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. alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose has been detected, but not quantified in, green vegetables. This could make alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose a potential biomarker for the consumption of these foods.

CAS Number

71144-75-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
6-Deoxy-a-L-mannopyranosyl-(1->3)-a-D-galactopyranosyl-(1->3)-6-deoxy-L-galactose, 9ci	HMDB
6-Deoxy-a-L-mannopyranosyl-(1->3)-a-D-galactopyranosyl-(1->3)-6-deoxy-L-galactose, 9CI	db_source
a-L-Rhamnopyranosyl-(1->3)-a-D-galactopyranosyl-(1->3)-L-fucose	Generator
Α-L-rhamnopyranosyl-(1->3)-α-D-galactopyranosyl-(1->3)-L-fucose	Generator

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	296 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.4	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.66 m³·mol⁻¹	ChemAxon
Polarizability	45.09 Å³	ChemAxon
Number of Rings	3	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

C18H32O14

IUPAC name

2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

InChI Identifier

InChI=1S/C18H32O14/c1-4-7(20)10(23)11(24)17(29-4)32-15-9(22)6(3-19)30-18(13(15)26)31-14-8(21)5(2)28-16(27)12(14)25/h4-27H,3H2,1-2H3

InChI Key

JUZCTRWLASLKLG-UHFFFAOYSA-N

Isomeric SMILES

CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(C)OC(O)C3O)C2O)C(O)C(O)C1O

Average Molecular Weight

472.4383

Monoisotopic Molecular Weight

472.179205732

Classification

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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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 45.76%; H 6.83%; O 47.41%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D +21.6 (c, 2.0 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0q2a-5354900000-541d463a259f0d4acb33	Spectrum
Predicted GC-MS	alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-3300019000-98af89aab41c4b2224f4	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0509800000-1d5bd74ba37b6f377251	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-0907100000-fd306dec6cc98ac6cad1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1911000000-7b4d8c85d46bbe5cd75a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-1236900000-455cd45cdfc4d7a5dc08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-2927300000-207be9aee4c949e62fd2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3911000000-db2be1293fb9244f1dd8	2016-08-03	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

HMDB39741

CRC / DFC (Dictionary of Food Compounds) ID

LXF96-Z:LXF96-Z

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 alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose (FDB019385)

Structure for FDB019385 (alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose)