MiMeDB: Showing metabocard for D-Mannonate (MMDBc0029790)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:41:46 UTC

Update Date

2022-08-31 17:17:13 UTC

Metabolite ID

MMDBc0029790

Metabolite Identification

Common Name

D-Mannonate

Description

D-mannonate is a member of the chemical class known as Sugar Acids and Derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group. .D-mannonate is involved in D-glucuronate metabolism. D-glucuronate is converted to D-mannonate with concomitant oxidation of NADH to NAD(+). (PMID 15358357 )

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 14-MAY-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-12         0                                  
HETATM    1  O   UNK     0      17.402 -18.018   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.736 -17.248   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.070 -18.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.404 -17.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.737 -18.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.071 -17.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.405 -18.018   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.738 -17.248   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.404 -15.708   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.737 -19.558   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.070 -19.558   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.071 -15.709   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      25.405 -19.558   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
D-Mannonate	ChEBI
Mannonate	HMDB
D-Mannonic acid	Generator

Molecular Formula

C₆H₁₂O₇

Average Mass

196.1553

Monoisotopic Mass

196.058302738

IUPAC Name

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

Traditional Name

D-mannonic acid

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O

InChI Identifier

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1

InChI Key

RGHNJXZEOKUKBD-MBMOQRBOSA-N

Chemical Taxonomy

Description

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
Alpha-hydroxy acid
Monosaccharide
Fatty acyl
Fatty acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

mannonic acid (CHEBI:33076 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	159 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.27 m³·mol⁻¹	ChemAxon
Polarizability	17.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tu-9500000000-abc0b019db16afd3352b	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-2900000000-2e0c26c445c5561e064c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9500000000-08150b4c43e2fcfe6007	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvi-9100000000-8da11e6efabcbf705943	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05ic-9800000000-4dc890f0b0119480c820	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9400000000-d470360cffa908b2cb78	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-a7d8afb4037ece167045	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-024m-8900000000-7ecf18d54cb462c04558	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-074i-9000000000-a24dd2cb9b57deddeaae	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9000000000-ae48df53c8de11d2cae6	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9100000000-ff1473e44b436e4f8fa5	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9000000000-aac8778b161b37e56a13	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9000000000-8920759ff7b62f308018	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007912	D-Mannonate	2-Dehydro-3-deoxy-D-gluconate	Not Available	D-mannonate hydrolyase	VMH	30371894
MMDBr0013455	D-Mannonate	Hydrogen Ion	D-mannonate oxidoreductase	Redox reaction	RHEA	34755880
MMDBr0013956	D-Mannonate	2-Dehydro-3-deoxy-D-gluconate	D-galactonate dehydratase family member ManD	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0018403	Hydrogen Ion	NAD	D-mannonate oxidoreductase	Redox reaction	PathBank	31602464
MMDBr0018404	D-Mannonate	2-Keto-3-deoxy-D-gluconic acid	Mannonate dehydratase	Hydration/dehydration of C-O bond	PathBank	31602464

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	159	Human feces; Human ; Human feces; pleural fluid plaque; bal; Human stool; Pig	Unknown; Metabolic reconstruction
Bacteria	Bacteroidetes	75	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	123	Human ; Human feces; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	13	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	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria	Thermotogae	5
Bacteria/NULL	Proteobacteria	2	Human feces; Human ; Human feces; pleural fluid plaque; bal; Human stool; Pig	Unknown; Metabolic reconstruction
Bacteria	Elusimicrobia	1

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

HMDB0242119

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2496757

KEGG Compound ID

C00514

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3246006

PDB ID

Not Available

ChEBI ID

33076

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for D-Mannonate (MMDBc0029790)

MOL for #<Metabolite:0x000055d24a34b4b8>

3D MOL for #<Metabolite:0x000055d24a34b4b8>

3D SDF for #<Metabolite:0x000055d24a34b4b8>

3D-SDF for #<Metabolite:0x000055d24a34b4b8>

PDB for #<Metabolite:0x000055d24a34b4b8>

3D PDB for #<Metabolite:0x000055d24a34b4b8>

SMILES for #<Metabolite:0x000055d24a34b4b8>

INCHI for #<Metabolite:0x000055d24a34b4b8>

Structure for #<Metabolite:0x000055d24a34b4b8>

3D Structure for #<Metabolite:0x000055d24a34b4b8>