Showing Compound Uridine diphosphate acetylgalactosamine 4-sulfate (FDB022324)

Record Information

Version

1.0

Creation date

2011-09-21 00:12:09 UTC

Update date

2015-07-21 06:57:09 UTC

Primary ID

FDB022324

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Uridine diphosphate acetylgalactosamine 4-sulfate

Description

Uridine diphosphate acetylgalactosamine 4-sulfate, also known as UDP-N-acetylgalactosamine 4-sulfate or UDP-galnac-S, belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Uridine diphosphate acetylgalactosamine 4-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make uridine diphosphate acetylgalactosamine 4-sulfate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Uridine diphosphate acetylgalactosamine 4-sulfate.

CAS Number

3863-56-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonate	HMDB
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulphonyl)oxy]-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonate	HMDB
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulphonyl)oxy]-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid	HMDB
UDP Acetylgalactosamine-4-sulfate	HMDB
UDP acetylgalactosamine-4-sulfate	hmdb
UDP Acetylgalactosamine-4-sulphate	HMDB
UDP-GalNAc-S	HMDB
UDP-N-Acetylgalactosamine 4-sulfate	HMDB
UDP-N-acetylgalactosamine 4-sulfate	hmdb
UDP-N-Acetylgalactosamine 4-sulphate	HMDB

Showing 1 to 10 of 24 entries

Predicted Properties

Property	Value	Source
Water Solubility	18.3 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-6.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	365.61 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	129.35 m³·mol⁻¹	ChemAxon
Polarizability	55.61 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

C17H27N3O20P2S

IUPAC name

[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

InChI Identifier

InChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1

InChI Key

MVHRGUAARHOHCJ-JANKDUHBSA-N

Isomeric SMILES

CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO

Average Molecular Weight

687.417

Monoisotopic Molecular Weight

687.038384033

Classification

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside diphosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Pyrimidone
Sulfuric acid diester
Monoalkyl phosphate
Amino saccharide
Alpha-diketone
Phosphoric acid ester
Beta-aminoketone
Beta-hydroxy ketone
Pyrimidine
Sulfuric acid ester
Alkyl sulfate
Alkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Hydropyrimidine
Tetrahydrofuran
Organic sulfuric acid or derivatives
Alpha-aminoketone
Heteroaromatic compound
Vinylogous amide
Ketone
Lactam
Urea
Secondary alcohol
Polyol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location:

Subcellular:

Cytoplasm

Source:

Endogenous

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03kc-9220124000-79cda7c8037481659d82	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_14, 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	splash10-03di-1900003000-85980a1c193e47afbb93	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-d52eb84653bbd4f831f8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-7900000000-c07851e38db539a734ab	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03g3-4700039000-453c8f226a99307b4eff	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-9600001000-f1175285415919e3ec81	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-bd3297369a67fee46f99	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000092000-776c8bca3f9939dd5ea5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bi-1000190000-8f9834c35c8b8e6e616e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000030000-0090e623e45d1b6a0b08	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ds-3400059000-fcab821fdcb18802dcc7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fu-9100010000-d43b1eee86cd62324ea6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dm-9000010000-7ea3c60be3c430bb6819	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17216024

ChEMBL ID

Not Available

KEGG Compound ID

C04426

Pubchem Compound ID

22833553

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00934

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

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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 Uridine diphosphate acetylgalactosamine 4-sulfate (FDB022324)

Structure for FDB022324 (Uridine diphosphate acetylgalactosamine 4-sulfate)