MiMeDB: Showing metabocard for (Kdo)2-lipid A 1-diphosphate (MMDBc0055020)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:40:00 UTC

Update Date

2022-08-12 20:09:11 UTC

MiMeDB ID

MMDBc0055020

Metabolite Identification

Common Name

(Kdo)2-lipid A 1-diphosphate

Description

alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate, also known as (kdo)2-lipid a 1-diphosphate or α-D-kdo-(2->4)-α-D-kdo-(2->6)-lipid a 1-diphosphoric acid, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Kdo)2-lipid a 1-diphosphate	ChEBI
(Kdo)2-lipid a 1-diphosphoric acid	Generator
a-D-Kdo-(2->4)-a-D-kdo-(2->6)-lipid a 1-diphosphate	Generator
a-D-Kdo-(2->4)-a-D-kdo-(2->6)-lipid a 1-diphosphoric acid	Generator
alpha-D-Kdo-(2->4)-alpha-D-kdo-(2->6)-lipid a 1-diphosphoric acid	Generator
Α-D-kdo-(2->4)-α-D-kdo-(2->6)-lipid a 1-diphosphate	Generator
Α-D-kdo-(2->4)-α-D-kdo-(2->6)-lipid a 1-diphosphoric acid	Generator

Chemical Formula

C₁₁₀H₁₉₆N₂O₄₂P₃

Average Molecular Weight

2311.675

Monoisotopic Molecular Weight

2310.251394413

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/p-7/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1

InChI Key

FEIRMQZKCHCJCZ-OIPVZEHTSA-G

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Oligosaccharide phosphate
Oligosaccharide
Hexacarboxylic acid or derivatives
Acylaminosugar
Saccharolipid
Hexose phosphate
N-acyl-alpha-hexosamine
C-glucuronide
O-glycosyl compound
C-glycosyl compound
Glycosyl compound
Organic pyrophosphate
Beta-hydroxy acid
Ketal
Fatty acid ester
Phosphoric acid ester
Oxane
N-acyl-amine
Fatty amide
Organic phosphoric acid derivative
Fatty acyl
Hydroxy acid
Pyran
Alkyl phosphate
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Primary alcohol
Organonitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

dicarboxylic acid dianion (CHEBI:85271 )
carbohydrate acid derivative anion (CHEBI:85271 )
anionic phospholipid (CHEBI:85271 )

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

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

58145449

KEGG Compound ID

Not Available

BioCyc ID

CPD-17530

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91666416

PDB ID

Not Available

ChEBI ID

85271

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 (Kdo)2-lipid A 1-diphosphate (MMDBc0055020)

MOL for #<Metabolite:0x000055b76a6c31e0>

3D MOL for #<Metabolite:0x000055b76a6c31e0>

3D SDF for #<Metabolite:0x000055b76a6c31e0>

3D-SDF for #<Metabolite:0x000055b76a6c31e0>

PDB for #<Metabolite:0x000055b76a6c31e0>

3D PDB for #<Metabolite:0x000055b76a6c31e0>

SMILES for #<Metabolite:0x000055b76a6c31e0>

INCHI for #<Metabolite:0x000055b76a6c31e0>

Structure for #<Metabolite:0x000055b76a6c31e0>

3D Structure for #<Metabolite:0x000055b76a6c31e0>