MiMeDB: Showing metabocard for D-Tagaturonate (MMDBc0000316)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 18:32:23 UTC

Update Date

2022-08-31 03:26:43 UTC

Metabolite ID

MMDBc0000316

Metabolite Identification

Common Name

D-Tagaturonate

Description

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 19-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAY-15         0                                  
HETATM    1  O   UNK     0      -4.668  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.001  -1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.667  -1.925   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.668   0.385   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       3.334  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
D-Tagaturonic acid	ChEBI

Molecular Formula

C₆H₉O₇

Average Mass

193.132

Monoisotopic Mass

193.03537621

IUPAC Name

(2S,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate

Traditional Name

D-tagaturonate

CAS Registry Number

Not Available

SMILES

OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O

InChI Identifier

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1

InChI Key

IZSRJDGCGRAUAR-WDCZJNDASA-M

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Acyloin
Fatty acyl
Fatty acid
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tagaturonate (CHEBI:17886 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	380 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.9	ChemAxon
logS	0.26	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.27 m³·mol⁻¹	ChemAxon
Polarizability	15.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007853	D-Galacturonate	D-Tagaturonate	Not Available		VMH	30371894
MMDBr0008176	D-Altronate	D-Tagaturonate	Not Available		VMH	30371894

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	151	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Pig ; Cattle	Microbial culture; Metabolic reconstruction
Bacteria	Bacteroidetes	80	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine	Metabolic reconstruction
Bacteria	Firmicutes	132	Human ; Human feces; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	20	Human ; Human feces; Human nasopharyngeal swab; Human supragingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	2	Human feces; Pig	Metabolic reconstruction
Bacteria	Fusobacteria	2	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	1		Metabolic reconstruction
Bacteria	Elusimicrobia	1
Bacteria	Cyanobacteria	1
Bacteria	Verrucomicrobia	1
Bacteria	Acidobacteria	1
Bacteria	Thermotogae	4

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
Human Feces	Detected but not Quantified									HMDB

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

4573770

KEGG Compound ID

Not Available

BioCyc ID

D-TAGATURONATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5460108

PDB ID

Not Available

ChEBI ID

17886

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Peekhaus N, Conway T: What's for dinner?: Entner-Doudoroff metabolism in Escherichia coli. J Bacteriol. 1998 Jul;180(14):3495-502. doi: 10.1128/JB.180.14.3495-3502.1998. [PubMed:9657988 ]

Showing metabocard for D-Tagaturonate (MMDBc0000316)

MOL for #<Metabolite:0x00007fed08060f98>

3D MOL for #<Metabolite:0x00007fed08060f98>

3D SDF for #<Metabolite:0x00007fed08060f98>

3D-SDF for #<Metabolite:0x00007fed08060f98>

PDB for #<Metabolite:0x00007fed08060f98>

3D PDB for #<Metabolite:0x00007fed08060f98>

SMILES for #<Metabolite:0x00007fed08060f98>

INCHI for #<Metabolite:0x00007fed08060f98>

Structure for #<Metabolite:0x00007fed08060f98>

3D Structure for #<Metabolite:0x00007fed08060f98>