Showing Compound 3-O-beta-D-Galactopyranosyl-L-arabinose (FDB018293)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:37 UTC

Update date

2019-11-26 03:15:59 UTC

Primary ID

FDB018293

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-O-beta-D-Galactopyranosyl-L-arabinose

Description

3-O-beta-D-Galactopyranosyl-L-arabinose, also known as 3-O-galactosylarabinose or arabinosylgalactose, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 3-O-beta-D-Galactopyranosyl-L-arabinose.

CAS Number

6055-00-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2-Methyl-3-(2-methylphenyl)-4(3H)-quinazolinone	HMDB
2-Methyl-3-(2-methylphenyl)-4-quinazolinone	HMDB
2-Methyl-3-(2-methylphenyl)quinazolin-4(3H)-one	HMDB
2-Methyl-3-(2-methylphenyl)quinazolin-4-one	HMDB
2-Methyl-3-(2-tolyl)quinazol-4-one	HMDB
2-Methyl-3-(O-tolyl)-3,4-dihydro-4-quinazolinone	HMDB
2-Methyl-3-(O-tolyl)-4(3H)-quinazolinone hydrochloride	HMDB
2-Methyl-3-(O-tolyl)-4-quinazolone hydrochloride	HMDB
2-Methyl-3-O--tolyl-4(3H)-quinazolinone	HMDB
2-Methyl-3-O-tolyl-3H-quinazolin-4-one	HMDB

Showing 1 to 10 of 97 entries

Predicted Properties

Property	Value	Source
Water Solubility	612 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.1	ChemAxon
logS	0.29	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	28.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H20O10

IUPAC name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

InChI Identifier

InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11-/m0/s1

InChI Key

XSXQXHMPBBNYRD-ANYLNHRWSA-N

Isomeric SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

Average Molecular Weight

312.2705

Monoisotopic Molecular Weight

312.10564686

Classification

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Oxane
Alpha-hydroxyaldehyde
Secondary alcohol
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aldehyde
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

disaccharide (CHEBI:73916 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Role

Industrial application:

Drug

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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 42.31%; H 6.46%; O 51.24%	DFC
Melting Point	Mp 202-204° (192-194°)	DFC
Optical Rotation	[a]D +57 (c, 0.2 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ued-3490000000-6da41c40d63b32d0f2d7	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-1412039000-2e4bee84b845529e3991	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_3_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_4_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_4_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_4_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_4_18, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, TBDMS_5_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-beta-D-Galactopyranosyl-L-arabinose, "3-O-beta-D-Galactopyranosyl-L-arabinose,3TBDMS,#2" 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	splash10-0gx1-0942000000-4cdfc3c9ce51dc8ad85a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0900000000-75b5c8254a3a9abdd855	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-5900000000-c2c9bba8b1c896b1d8cc	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-3976000000-5d48d27cbb76392ac75a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-1920000000-639ac4bea3e69b7cdbac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9700000000-7149fb1ae3f05b31012f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1319000000-5c4854eafd4d09e0ae90	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fu-9553000000-531cb3b4ac907be2cf85	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-62f418e8eeab9556f67f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0927000000-935d1be331bb37e43817	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qa-4900000000-927387d35509066c1725	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002k-9300000000-ac8aede71de217875c89	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C07560

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB04833

HMDB ID

HMDB38854

CRC / DFC (Dictionary of Food Compounds) ID

LJD25-Z:LJD25-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

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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 3-O-beta-D-Galactopyranosyl-L-arabinose (FDB018293)

Structure for FDB018293 (3-O-beta-D-Galactopyranosyl-L-arabinose)