Cannabis Compound Database: Showing Compound Card for Galactinol (CDB004973)

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Record Information

Version

1.0

Created at

2020-04-17 18:56:07 UTC

Updated at

2020-11-18 16:39:08 UTC

CannabisDB ID

CDB004973

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Galactinol

Description

Galactinol 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. Galactinol is an extremely weak basic (essentially neutral) compound (based on its pKa). galactinol can be biosynthesized from D-galactose and myo-inositol; which is catalyzed by the enzyme Alpha-galactosidase a. In humans, galactinol is involved in galactose metabolism. Outside of the human body, Galactinol has been detected, but not quantified in, several different foods, such as welsh onions, boysenberries, common verbena, rowanberries, and common sages. This could make galactinol a potential biomarker for the consumption of these foods. An alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. Galactinol is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-alpha-D-Galactosyl-myo-inositol	ChEBI
1-O-alpha-D-Galactosyl-D-myo-inositol	ChEBI
3-O-alpha-D-Galactosyl-1D-myo-inositol	ChEBI
O-alpha-D-Galactosyl-(1->3)-1D-myo-inositol	ChEBI
1-a-D-Galactosyl-myo-inositol	Generator
1-Α-D-galactosyl-myo-inositol	Generator
1-O-a-D-Galactosyl-D-myo-inositol	Generator
1-O-Α-D-galactosyl-D-myo-inositol	Generator
3-O-a-D-Galactosyl-1D-myo-inositol	Generator
3-O-Α-D-galactosyl-1D-myo-inositol	Generator
O-a-D-Galactosyl-(1->3)-1D-myo-inositol	Generator
O-Α-D-galactosyl-(1->3)-1D-myo-inositol	Generator
Galactinol	ChEBI
a-D-Galactosyl-(1->3)-1D-myo-inositol	Generator, HMDB
α-D-galactosyl-(1->3)-1D-myo-inositol	Generator, HMDB
3-O-alpha-D-Galactopyranosyl-D-myo-inositol	HMDB
3-O-α-D-Galactopyranosyl-D-myo-inositol	HMDB

Chemical Formula

C₁₂H₂₂O₁₁

Average Molecular Weight

342.3

Monoisotopic Molecular Weight

342.1162

IUPAC Name

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

Traditional Name

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

CAS Registry Number

3687-64-7

SMILES

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1

InChI Key

VCWMRQDBPZKXKG-DXNLKLAMSA-N

Chemical Taxonomy

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
Cyclohexanol
Oxane
Monosaccharide
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:17505 )
alpha-D-galactoside (CHEBI:17505 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-5.6	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.19 m³·mol⁻¹	ChemAxon
Polarizability	31.35 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Galactinol, TMS_4_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_5_22, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_5_23, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_5_25, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_5_26, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_5_31, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_5_56, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_21, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_28, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_29, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_31, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_32, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_36, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_51, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_6_52, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_21, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Galactinol, TMS_7_22, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 32V, negative	splash10-0h4x-7904000000-ccaf9f6687f64152ff23	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, negative	splash10-0006-0109000000-8102050f464d000d3639	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, negative	splash10-0006-2609000000-e6624e0c1ee1a4dd5d1e	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-002o-5904000000-4283a4fb4f8cf4f19d74	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 15V, negative	splash10-0m0l-7901000000-d5688e9378c34693bb5d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, negative	splash10-0m50-9700000000-f5df8546e5822b05f22d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 25V, negative	splash10-0c09-9400000000-21b8d5b25d2288b75665	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, negative	splash10-0abi-9200000000-e11f19704a4d0757d5c6	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 34V, negative	splash10-0abi-9100000000-5df2f732d48fdb0b6b2e	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 39V, negative	splash10-0abi-9000000000-98cab41297cfda142a65	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 43V, negative	splash10-0a4r-9000000000-6d734010a85dbe389e5b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 23V, negative	splash10-03fr-1900000000-0e5e88acb391a5362633	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 23V, negative	splash10-000j-9000000000-e7a410e700b0b77a74d1	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 23V, negative	splash10-03di-1900000000-26f1961e559148ee1251	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, negative	splash10-00di-0309000000-e9fad444fae1c2923781	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-00di-2809000000-f280939ea0cf3a8ee6c8	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-0229-3904000000-a75f976ae237644aa4af	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 15V, negative	splash10-0hbl-4902000000-28dd3b4eef1ceda8406d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 19V, negative	splash10-0gy9-7900000000-53a7af36249547a16c8f	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-0905000000-bc53a6d03ab9d8b02baa	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-7bbed0664c521fb4270e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-2900000000-f1a9e6f3f3bafcf97d45	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-1819000000-cde5898087ea6deed212	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1901000000-eafd7d1c6bedd75ea49b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-8900000000-50532db99265ea7eb896	2016-08-03	View Spectrum