Showing Compound D-Pinitol 2-O-alpha-D-Galactopyranosyl (FDB021455)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:42 UTC

Update date

2019-11-26 03:20:25 UTC

Primary ID

FDB021455

Secondary Accession Numbers

FDB030768

Chemical Information

FooDB Name

D-Pinitol 2-O-alpha-D-Galactopyranosyl

Description

D-Pinitol 2-O-alpha-D-Galactopyranosyl 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. D-Pinitol 2-O-alpha-D-Galactopyranosyl has been detected, but not quantified in, pulses. This could make D-pinitol 2-O-alpha-D-galactopyranosyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-Pinitol 2-O-alpha-D-Galactopyranosyl.

CAS Number

79391-03-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-O-a-D-Galactopyranosyl-3-O-methyl-D-chiro-inositol	HMDB
2-Propane sulfonic acid, sodium salt	HMDB
2-propane Sulfonic Acid, Sodium Salt	biospider
2-Propanesulfonic acid, sodium salt	HMDB
2-Propanesulfonic acid, sodium salt (1:1)	HMDB
D-Pinitol 2-O-a-D-galactopyranosyl	Generator
D-Pinitol 2-O-α-D-galactopyranosyl	Generator
Sodium isopropyl sulfate	HMDB
Sodium isopropyl sulphate	HMDB
Sodium propane-2-sulphonate	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	498 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.9	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	12.01	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	72.94 m³·mol⁻¹	ChemAxon
Polarizability	33.37 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

C13H24O11

IUPAC name

5-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4-tetrol

InChI Identifier

InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3

InChI Key

RSYNCMYDVZFZBP-UHFFFAOYSA-N

Isomeric SMILES

COC1C(O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Average Molecular Weight

356.3231

Monoisotopic Molecular Weight

356.13186161

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

Hexose monosaccharide
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a methylated inositol (CPD-8058 )
a galactosyl inositol (CPD-8058 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Fabaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 43.82%; H 6.79%; O 49.39%	DFC
Melting Point	Not Available
Optical Rotation	[a]D +159	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	D-Pinitol 2-O-alpha-D-Galactopyranosyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fmr-8976000000-6fd89e44eea858a0f57e	Spectrum
Predicted GC-MS	D-Pinitol 2-O-alpha-D-Galactopyranosyl, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0059-1460249000-49368c7f6133c90a46ad	Spectrum
Predicted GC-MS	D-Pinitol 2-O-alpha-D-Galactopyranosyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Pinitol 2-O-alpha-D-Galactopyranosyl, non-derivatized, 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	splash10-052b-0906000000-6b64b8d4607cfff7da49	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0900000000-818e8d9be9ec87b73e85	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-2900000000-8d54bf7cf4c7af7a5fc4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6u-0609000000-b817ea70fd41a99636c7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-0901000000-99b251f3d9b16dc7eaec	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-2900000000-13e9b2a3cf80e62a4a36	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0209000000-cede7266b96723c4d129	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0900000000-28b70a2caf8d518d0f58	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0537-9360000000-b183734984ff3a4ff1b7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0109000000-1069475e67ad9d391e77	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-8797000000-be6805ba4a62d13bc1eb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9f-9310000000-797c34c06da9a129c11c	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24784716

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

4992759

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41487

CRC / DFC (Dictionary of Food Compounds) ID

BTS07-E:NXD30-N

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

No data available in table

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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 D-Pinitol 2-O-alpha-D-Galactopyranosyl (FDB021455)

Structure for FDB021455 (D-Pinitol 2-O-alpha-D-Galactopyranosyl)