AFCDB: α-D-galactose 1-phosphate (FDB031262)

Record Information

Version

1.0

Creation date

2015-05-07 21:27:57 UTC

Update date

2020-09-17 15:38:39 UTC

Primary ID

FDB031262

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

α-D-galactose 1-phosphate

Description

Galactose 1-phosphate, also known as alpha-D-gal-1-p or α-D-gal-1-p, belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. A D-Galactose 1-phosphate having alpha-configuration at the anomeric centre. Galactose 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Galactose 1-phosphate exists in all living species, ranging from bacteria to humans. Within humans, galactose 1-phosphate participates in a number of enzymatic reactions. In particular, galactose 1-phosphate can be biosynthesized from D-galactose through the action of the enzyme galactokinase. In addition, galactose 1-phosphate and uridine diphosphate glucose can be biosynthesized from uridine diphosphategalactose and glucose 1-phosphate through its interaction with the enzyme galactose-1-phosphate uridylyltransferase. In humans, galactose 1-phosphate is involved in galactose metabolism. Outside of the human body, Galactose 1-phosphate is found, on average, in the highest concentration within milk (cow). Galactose 1-phosphate has also been detected, but not quantified in, milk and milk products. This could make galactose 1-phosphate a potential biomarker for the consumption of these foods.

CAS Number

2255-14-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	32.3 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.8 m³·mol⁻¹	ChemAxon
Polarizability	20.62 Å³	ChemAxon
Number of Rings	1	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

C6H13O9P

IUPAC name

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

InChI Identifier

InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1

InChI Key

HXXFSFRBOHSIMQ-FPRJBGLDSA-N

Isomeric SMILES

OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O

Average Molecular Weight

260.1358

Monoisotopic Molecular Weight

260.029718526

Classification

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Hexose monosaccharide
Monosaccharide phosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Phosphoric acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-galactopyranose 1-phosphate (CHEBI:17973 )
alpha-D-hexose 1-phosphate (CHEBI:17973 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Cell and elements:

Cell:

Red blood cell

Subcellular:

Cytoplasm

Biofluid and excreta:

Blood

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	α-D-galactose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9110000000-ee60e23a7f8053dae6d3	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fsi-5901370000-80b5e0114d382bd45e3f	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	α-D-galactose 1-phosphate, TMS_3_5, 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 , negative	splash10-004i-9030000000-7fff706c8ccfa4e8ee82	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-9030000000-7ea4c16f3c1f90045b95	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , negative	splash10-0002-9000000000-d23bc07bd7bdf7ddce46	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-03dl-1970000000-880e9f60970f0816b8c4	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-001i-0920000000-2cbd9f1121176bb271ef	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0002-0090000000-f7a9704c507f87576963	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0002-0190000000-190752fd0e6fc6923351	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0f72-0490000000-14a970b0e103aee3ac86	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-000i-0950000000-791dd70d946defe0237d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-001r-0890000000-7333cc4fec9c480da18b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-000i-0920000000-b0116f36e8c1774e674f	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-000i-0900000000-ce07a8268e9be0a752ea	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-004l-9000000000-771382b82d73a025b900	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-03di-0900000000-75b95578eec10c7fb1a0	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-00di-0900000000-efd4d199381342fcfd6e	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-014i-0900000000-59a34fd931d5d3eb02ad	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-0f6t-0290000000-e0994816c9da10e9884b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 18V, positive	splash10-004i-0190000000-0871936f57509fe1ab16	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-00di-0049000000-b5229bec94bbe9e0fe04	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9240000000-4057005941a73b47e92b	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9240000000-2b520b8d7520453613e5	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-adafd3ed58bf5371e4a1	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6s-9480000000-6d21f499da6e13bbe38d	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9110000000-68aeffe1ebca2d4d4362	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-dfc211275bafe42581ae	2015-09-15	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

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

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Food	Content Range	Average	Reference
Food			Reference

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

α-D-galactose 1-phosphate (FDB031262)

Structure for FDB031262 (α-D-galactose 1-phosphate)