MiMeDB: Showing metabocard for 4-(hydroxymethyl)-2-furancarboxaldehyde phosphate (MMDBc0055459)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:52:34 UTC

Update Date

2022-08-12 20:09:22 UTC

Metabolite ID

MMDBc0055459

Metabolite Identification

Common Name

4-(hydroxymethyl)-2-furancarboxaldehyde phosphate

Description

4-(phosphooxymethyl)-2-furancarboxaldehyde(2-), also known as 4-(hydroxymethyl)-2-furancarboxaldehyde phosphoric acid, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Based on a literature review very few articles have been published on 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-).

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.393   7.470   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.933   5.930   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.853   5.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       2.393   5.930   0.000  0.00  0.00           P+0
CONECT    1    5    6                                                       
CONECT    2    6    7                                                       
CONECT    3    5   11                                                       
CONECT    4    5   12                                                       
CONECT    5    1    3    4                                                  
CONECT    6    1    2   11                                                  
CONECT    7    2                                                            
CONECT    8   13                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11    3    6                                                       
CONECT   12    4   13                                                       
CONECT   13    8    9   10   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Synonyms

Value	Source
4-(Hydroxymethyl)-2-furancarboxaldehyde phosphate	ChEBI
4-(Phosphonatooxymethyl)-2-furancarboxaldehyde	ChEBI
4-(Hydroxymethyl)-2-furancarboxaldehyde phosphoric acid	Generator

Molecular Formula

C₆H₅O₆P

Average Mass

204.075

Monoisotopic Mass

203.983472039

IUPAC Name

(5-formylfuran-3-yl)methyl phosphate

Traditional Name

(5-formylfuran-3-yl)methyl phosphate

CAS Registry Number

Not Available

SMILES

[O-]P([O-])(=O)OCC1=COC(C=O)=C1

InChI Identifier

InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2

InChI Key

XUMMAWMKFFMZAH-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:83407 )
a small molecule (CPD-7643 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-0.14	ChemAxon
pKa (Strongest Acidic)	1.67	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	102.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.48 m³·mol⁻¹	ChemAxon
Polarizability	16.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0015910	D-Glyceraldehyde 3-phosphate	4-(hydroxymethyl)-2-furancarboxaldehyde phosphate	(5-formylfuran-3-yl)methyl phosphate synthase	Synthesis	RHEA	34755880
MMDBr0015914	4-(hydroxymethyl)-2-furancarboxaldehyde phosphate	[5-(aminomethyl)-3-furyl]methyl phosphate	(5-formylfuran-3-yl)methyl phosphate transaminase	Transfer of amino group	RHEA	34755880

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
Archaea/Archaea	Euryarchaeota	13
Archaea	Euryarchaeota	1
Bacteria	Actinobacteria	3
Bacteria	Proteobacteria	1	Human

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34448769

KEGG Compound ID

Not Available

BioCyc ID

CPD-7643

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201088

PDB ID

Not Available

ChEBI ID

83407

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 4-(hydroxymethyl)-2-furancarboxaldehyde phosphate (MMDBc0055459)

MOL for #<Metabolite:0x00007f5abc2980d8>

3D MOL for #<Metabolite:0x00007f5abc2980d8>

3D SDF for #<Metabolite:0x00007f5abc2980d8>

3D-SDF for #<Metabolite:0x00007f5abc2980d8>

PDB for #<Metabolite:0x00007f5abc2980d8>

3D PDB for #<Metabolite:0x00007f5abc2980d8>

SMILES for #<Metabolite:0x00007f5abc2980d8>

INCHI for #<Metabolite:0x00007f5abc2980d8>

Structure for #<Metabolite:0x00007f5abc2980d8>

3D Structure for #<Metabolite:0x00007f5abc2980d8>