Showing Compound 3-O-alpha-D-Mannopyranosyl-D-galactose (FDB018292)

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

FDB018292

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-O-alpha-D-Mannopyranosyl-D-galactose

Description

Sakebiose, also known as nigerose or 3-O-TPMP, 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. Sakebiose has been detected, but not quantified in, fruits. This could make sakebiose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sakebiose.

CAS Number

497-48-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-O-a-D-Mannopyranosyl-D-galactose	HMDB
3-O-alpha-D-Talopyranosyl-alpha-D-mannopyranoside	HMDB
3-O-Talopyranosylmannopyranoside	HMDB
3-O-TPMP	HMDB
3-O-Α-D-mannopyranosyl-D-galactose	HMDB
Nigerose	HMDB

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	616 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.25	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	31.08 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

C12H22O11

IUPAC name

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/m1/s1

InChI Key

QIGJYVCQYDKYDW-TYBDYOQQSA-N

Isomeric SMILES

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

Average Molecular Weight

342.2965

Monoisotopic Molecular Weight

342.116211546

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

O-glycosyl compound
Disaccharide
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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Role

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 42.11%; H 6.48%; O 51.42%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D +135.9 (c, 1.0 in H2O) (+42.1)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0il0-4696000000-4dd733e15abf594ab056	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3541329000-6077d2f2006a84b09b35	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_3_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_20, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_26, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_32, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, TBDMS_4_33, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-O-alpha-D-Mannopyranosyl-D-galactose, "Sakebiose,3TBDMS,#3" 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	splash10-01tc-0419000000-9483959cf4ba1c25ff00	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fu-1915000000-44b615afdbd42881ac4b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qd-4920000000-b5ee7fcf6892084206dd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1369000000-a43feeb152adeb7b3abb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0200-3924000000-0890596d2ff826d63355	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-6900000000-fe96924aba7d8e40d0fc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054o-0009000000-d467cc3e3f08abb55d44	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-5932000000-6a50467c1904ccad868e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0554-9100000000-aa5a443d965c8078942e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0039000000-2b6ae07983ecae77e3bf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054o-8194000000-d141fc144d50cfe236e4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-4af929c1f858e3a43bea	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C01518

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

HMDB29882

CRC / DFC (Dictionary of Food Compounds) ID

LJC21-Q:LJC21-Q

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-alpha-D-Mannopyranosyl-D-galactose (FDB018292)

Structure for FDB018292 (3-O-alpha-D-Mannopyranosyl-D-galactose)