MiMeDB: Showing metabocard for beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055746)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:03 UTC

Update Date

2022-08-12 20:09:27 UTC

MiMeDB ID

MMDBc0055746

Metabolite Identification

Common Name

beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate

Description

beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-), also known as b-D-gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid or β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-), belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review very few articles have been published on beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
beta-D-Gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
beta-D-Gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	ChEBI
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
beta-D-Gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator

Chemical Formula

C₇₇H₁₂₆N₂O₂₂P₂

Average Molecular Weight

1493.796

Monoisotopic Molecular Weight

1492.828844861

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1

InChI Key

DTHGKYAZBNWFMJ-RIJYEUHMSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl phospho carbohydrate
Bactoprenol diphosphate
Oligosaccharide phosphate
Polyprenyl monophosphate
Oligosaccharide
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Isoprenoid phosphate
Organic pyrophosphate
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Polyol
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:73988 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29368129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581023

PDB ID

Not Available

ChEBI ID

73988

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055746)

MOL for #<Metabolite:0x000055b76de14180>

3D MOL for #<Metabolite:0x000055b76de14180>

3D SDF for #<Metabolite:0x000055b76de14180>

3D-SDF for #<Metabolite:0x000055b76de14180>

PDB for #<Metabolite:0x000055b76de14180>

3D PDB for #<Metabolite:0x000055b76de14180>

SMILES for #<Metabolite:0x000055b76de14180>

INCHI for #<Metabolite:0x000055b76de14180>

Structure for #<Metabolite:0x000055b76de14180>

3D Structure for #<Metabolite:0x000055b76de14180>