Livestock Metabolome Database: Showing metabocard for Galactitol (LMDB00043)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:41:07 UTC

Update Date

2016-07-20 20:54:49 UTC

Lmdb

LMDB00043

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Galactitol

Description

Galactitol, also known as dulcitol or dulcose, belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. Galactitol exists in all living organisms, ranging from bacteria to humans. In humans, galactitol is involved in the galactose metabolism pathway. Galactitol has been detected, but not quantified in, several different foods, such as poppies (Papaver), breadfruits (Artocarpus altilis), macadamia nut (m. tetraphylla), common beans (Phaseolus vulgaris), and cocoa beans (Theobroma cacao). This could make galactitol a potential biomarker for the consumption of these foods. Galactitol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Galactitol, with regard to humans, has been found to be associated with several diseases such as alzheimer's disease and irritable bowel syndrome; galactitol has also been linked to the inborn metabolic disorder galactosemia. Based on a literature review a significant number of articles have been published on Galactitol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexol	ChEBI
D-Dulcitol	ChEBI
D-Galactitol	ChEBI
Dulcitol	ChEBI
Dulcose	ChEBI
Euonymit	ChEBI
L-Galactitol	ChEBI
Melampyrin	ChEBI
Melampyrit	ChEBI
Ambap5938	HMDB
Dulcite	HMDB
Hexitol	HMDB
Melampyrite	HMDB
Melampyrum	HMDB
meso-Galactitol	HMDB

Chemical Formula

C₆H₁₄O₆

Average Molecular Weight

182.1718

Monoisotopic Molecular Weight

182.07903818

IUPAC Name

(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol

Traditional Name

galactitol

CAS Registry Number

608-66-2

SMILES

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

InChI Identifier

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

InChI Key

FBPFZTCFMRRESA-GUCUJZIJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar alcohols

Alternative Parents

Substituents

Sugar alcohol
Monosaccharide
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hexitol (CHEBI:16813 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

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	-2.7	ALOGPS
logP	-3.7	ChemAxon
logS	0.1	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.4 m³·mol⁻¹	ChemAxon
Polarizability	17.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014j-0941000000-61141f9f2ddc66e0b016	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (6 TMS)	splash10-0gb9-1983000000-0a0dafcfea843fbb3c72	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014j-0941000000-61141f9f2ddc66e0b016	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0gb9-1983000000-0a0dafcfea843fbb3c72	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-9400000000-7a0f08ea65cbca1920f5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positive	splash10-0a6s-7141193000-dcd9245e12314ee0ced4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-005a-5900000000-35da0de23de5b9170aed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-0a4i-9000000000-552b84764ceb9b497a7e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-052f-9000000000-dfb4eef021d94d514588	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-0cdi-9200000000-864013c7cfca78751f1a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-052f-9000000000-d8bbc3d4a1c6c5aee49d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-0a4i-9000000000-d919d47fb365625ddad8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, negative	splash10-001i-0900000000-028ff289dc870279e218	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, negative	splash10-001i-1900000000-a99ee988b2a1bbab9137	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, negative	splash10-0uyr-6900000000-04315425478b660c8947	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, negative	splash10-0kg9-9400000000-54350b0516f39f8c9b50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, negative	splash10-0abi-9100000000-b4cf2b00830b765d5dcb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0089-9000000000-20463a683f8ab7aa9e4d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0a4i-9000000000-5c4795e954d5c3e9b74e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0udi-0900000000-43b7e571c1185de1e99b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-00di-9000000000-160eaf7ef39d08853738	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0udi-3900000000-3114e2bfe0cdbc68be19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-000j-9000000000-635a869063bea88c0091	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0uk9-3900000000-2ecc694b3a9844ec3ee5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-03di-0900000000-61d17fd37e0e3ac16e37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1900000000-8fd623cab2d92c8fe6bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9100000000-6b1add40ffbd73109f44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9000000000-91a1337ee99558df9b9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00su-8900000000-bab2cfe2d89285b51d20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06y6-9100000000-d4d223d12ef78c8ca224	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9000000000-9c0d6465be9cdfd04388	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum