MiMeDB: Showing metabocard for Lauroyl-KDO2-lipid IV(A) (MMDBc0031905)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:54:22 UTC

Update Date

2022-08-31 18:25:56 UTC

Metabolite ID

MMDBc0031905

Metabolite Identification

Common Name

Lauroyl-KDO2-lipid IV(A)

Description

A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lauroyl-kdo2-lipid IV(a)	ChEBI
Dodecanoyl-kdo2-lipid IV(a)	Kegg

Molecular Formula

C₉₆H₁₇₆N₂O₃₈P₂

Average Mass

2028.388

Monoisotopic Mass

2027.137633231

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1

InChI Key

JVUUYJGQIVCMIU-ZODGSCPMSA-N

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid As (CHEBI:27422 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

Not Available

KEGG Compound ID

C06251

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201427

PDB ID

Not Available

ChEBI ID

27422

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Lauroyl-KDO2-lipid IV(A) (MMDBc0031905)

MOL for #<Metabolite:0x0000560be1bea058>

3D MOL for #<Metabolite:0x0000560be1bea058>

3D SDF for #<Metabolite:0x0000560be1bea058>

3D-SDF for #<Metabolite:0x0000560be1bea058>

PDB for #<Metabolite:0x0000560be1bea058>

3D PDB for #<Metabolite:0x0000560be1bea058>

SMILES for #<Metabolite:0x0000560be1bea058>

INCHI for #<Metabolite:0x0000560be1bea058>

Structure for #<Metabolite:0x0000560be1bea058>

3D Structure for #<Metabolite:0x0000560be1bea058>