MiMeDB: Showing metabocard for (R)-4'-phosphopantothenic acid (MMDBc0033113)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:35:20 UTC

Update Date

2024-04-30 20:00:31 UTC

Metabolite ID

MMDBc0033113

Metabolite Identification

Common Name

(R)-4'-phosphopantothenic acid

Description

D-4'-Phosphopantothenate is an intermediate in coenzyme A (CoA) biosynthesis pathway. Coenzyme A is a cofactor of ubiquitous occurrence in plants, bacteria, and animals. It is needed in a large number of enzymatic reactions central to intermediary metabolism, including the oxidation of fatty acids, carbohydrates, and amino acids. [Biocyc COA-PWY]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-4'-Phosphopantothenate	ChEBI
(R)-N-(2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine	ChEBI
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine	ChEBI
Phosphopantothenic acid	ChEBI
(R)-4'-Phosphopantothenic acid	Generator
(R)-N-(2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-b-alanine	Generator
(R)-N-(2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-β-alanine	Generator
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-b-alanine	Generator
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanine	Generator
Phosphopantothenate	Generator
D-4'-Phosphopantothenic acid	Generator
4'-Phosphopantothenate	HMDB
Phosphopantothenic acid, calcium salt (2:1)	HMDB
Phosphopantothenic acid, calcium salt, (R)-isomer	HMDB
4'-Phospho-D-pantothenic acid	HMDB
4'-Phosphopantothenic acid	HMDB
4’-phospho-D-pantothenic acid	HMDB
4’-phosphopantothenic acid	HMDB
D-Pantothenic acid 4'-phosphate	HMDB
D-Pantothenic acid 4’-phosphate	HMDB
N-[(2R)-2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-beta-alanine	HMDB
N-[(2R)-2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-β-alanine	HMDB
(R)-4'-Phosphonatopantothenate	HMDB
(R)-4’-phosphonatopantothenate	HMDB
(R)-4’-phosphopantothenate	HMDB
4’-phosphopantothenate	HMDB
D-4’-phosphopantothenate	HMDB
D-4’-phosphopantothenic acid	HMDB
D-4'-Phosphopantothenate	ChEBI

Molecular Formula

C₉H₁₈NO₈P

Average Mass

299.2149

Monoisotopic Mass

299.077003069

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

InChI Key

XHFVGHPGDLDEQO-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Monoalkyl phosphate
Fatty amide
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amidoalkyl phosphate (CHEBI:15905 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Mitochondria

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
MMDBp0192635	Pantothenate kinase 4	Enzyme	Q9NVE7	Homo sapiens
MMDBp0192636	Pantothenate kinase 2, mitochondrial	Unknown	Q9BZ23	Homo sapiens
MMDBp0192637	Pantothenate kinase 1	Enzyme	Q8TE04	Homo sapiens
MMDBp0192638	Pantothenate kinase 3	Enzyme	Q9H999	Homo sapiens
MMDBp0193763	Phosphopantothenate--cysteine ligase	Enzyme	Q9HAB8	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria	Firmicutes	471	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Catfish	Metabolic reconstruction
Bacteria	Proteobacteria	479	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Cattle ; Sheep ; Chicken ; Turkey ; Dog	Metabolic reconstruction
Bacteria	Actinobacteria	162	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	2	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	123	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	11	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	8	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Acidobacteria	3
Bacteria	Aquificae	3
Bacteria	Chlorobi	4
Bacteria	Chloroflexi	6
Bacteria	Deinococcus-thermus	4
Bacteria	Dictyoglomi	1
Bacteria	Elusimicrobia	2
Bacteria	Thermotogae	7
Bacteria	Cyanobacteria	8
Bacteria	nah	1
Archaea/Archaea	Euryarchaeota	5		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

HMDB0001016

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

41635

PDB ID

Not Available

ChEBI ID

15905

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for (R)-4'-phosphopantothenic acid (MMDBc0033113)

MOL for #<Metabolite:0x00007fecb96dd0c8>

3D MOL for #<Metabolite:0x00007fecb96dd0c8>

3D SDF for #<Metabolite:0x00007fecb96dd0c8>

3D-SDF for #<Metabolite:0x00007fecb96dd0c8>

PDB for #<Metabolite:0x00007fecb96dd0c8>

3D PDB for #<Metabolite:0x00007fecb96dd0c8>

SMILES for #<Metabolite:0x00007fecb96dd0c8>

INCHI for #<Metabolite:0x00007fecb96dd0c8>

Structure for #<Metabolite:0x00007fecb96dd0c8>

3D Structure for #<Metabolite:0x00007fecb96dd0c8>