MiMeDB: Showing metabocard for Hexanoate (N-C6:0) (MMDBc0032874)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:09:03 UTC

Update Date

2022-08-31 21:44:47 UTC

Metabolite ID

MMDBc0032874

Metabolite Identification

Common Name

Hexanoate (N-C6:0)

Description

Hexanoate (n-c6:0) belongs to the class of Carboxylic Acid Salts. These are ionic derivatives of carboxylic acid. (inferred from compound structure)Hexanoic acid (caproic acid), is the carboxylic acid derived from hexane with the general formula C5H11COOH

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hexanoate	ChEBI
1-Pentacarboxylate	ChEBI
1-Pentanecarboxylate	ChEBI
Butylacetate	ChEBI
Caproate	ChEBI
Capronate	ChEBI
CH3-[CH2]4-coo(-)	ChEBI
Hexoate	ChEBI
Hexylate	ChEBI
N-Caproate	ChEBI
N-Hexanoate	ChEBI
N-Hexoate	ChEBI
N-Hexylate	ChEBI
NPNCO2 Anion	ChEBI
Pentanecarboxylate	ChEBI
Pentylformate	ChEBI
1-Hexanoic acid	Generator
Caproic acid (6:0)	Generator
1-Pentacarboxylic acid	Generator
1-Pentanecarboxylic acid	Generator
Butylacetic acid	Generator
Caproic acid	Generator
Capronic acid	Generator
Hexoic acid	Generator
Hexylic acid	Generator
N-Caproic acid	Generator
N-Hexanoic acid	Generator
N-Hexoic acid	Generator
N-Hexylic acid	Generator
Pentanecarboxylic acid	Generator
Pentylformic acid	Generator
Bi(ohex)3	MeSH
Bismuth(III)hexanoate	MeSH
Hexanoic acid, manganese (2+) salt	MeSH
Hexanoic acid, rhodium (2+) salt	MeSH
Hexanoic acid, copper (2+) salt	MeSH
Hexanoic acid, nickel (2+) salt	MeSH
Hexanoic acid, sodium salt	MeSH
Hexanoic acid, sodium salt, 1-(11)C-labeled	MeSH
Hexanoic acid	MeSH
Hexanoic acid, calcium salt	MeSH
Hexanoic acid, barium salt	MeSH
Hexanoic acid, potassium salt	MeSH

Molecular Formula

C₆H₁₁O₂

Average Mass

115.1503

Monoisotopic Mass

115.075904596

IUPAC Name

hexanoate

Traditional Name

hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCC([O-])=O

InChI Identifier

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1

InChI Key

FUZZWVXGSFPDMH-UHFFFAOYSA-M

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

short-chain fatty acid anion (CHEBI:17120 )
straight-chain saturated fatty acid anion (CHEBI:17120 )
fatty acid anion 6:0 (CHEBI:17120 )
a medium chain fatty acid (HEXANOATE )
a saturated fatty acid (HEXANOATE )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	12.5 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.81	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	5.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	41.91 m³·mol⁻¹	ChemAxon
Polarizability	12.82 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	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-2900000000-11c9fbca8bb32371aecd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0lk9-9800000000-b84559b49d1905278f5e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-b7e725f9b60af4f6b103	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-08be60c110ecb29cbc5f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-9800000000-8f420305372489cd1162	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-31924fdc5ea2944886c7	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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	Data Source	Reference
MMDBr0005731	Hexanoyl-CoA	Hexanoate (N-C6:0)	Not Available	VMH	30371894
MMDBr0006045	Hexanoyl-CoA	Hexanoate (N-C6:0)	Not Available	VMH	30371894
MMDBr0006048	Hexanoyl-CoA	Hexanoate (N-C6:0)	Not Available	VMH	30371894
MMDBr0008641	Hexanoyl-CoA	Hexanoate (N-C6:0)	Not Available	VMH	30371894
MMDBr0008642	Hexanoate (N-C6:0)	5-Hydroxyhexanoic Acid	Not Available	VMH	30371894
MMDBr0009158	Hexanoate (N-C6:0)	Hexanoyl-CoA	acyl-CoA synthetase medium-chain family member 1	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	4	Human ; Human sputum; Human subgingival plaque; Human feces	Unknown
Eukaryota/Fungi	Ascomycota	2
Bacteria	Actinobacteria	2	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
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB61883

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

Not Available

BioCyc ID

HEXANOATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4398339

PDB ID

Not Available

ChEBI ID

17120

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 ]
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 Hexanoate (N-C6:0) (MMDBc0032874)

MOL for #<Metabolite:0x00007fed1509ae98>

3D MOL for #<Metabolite:0x00007fed1509ae98>

3D SDF for #<Metabolite:0x00007fed1509ae98>

3D-SDF for #<Metabolite:0x00007fed1509ae98>

PDB for #<Metabolite:0x00007fed1509ae98>

3D PDB for #<Metabolite:0x00007fed1509ae98>

SMILES for #<Metabolite:0x00007fed1509ae98>

INCHI for #<Metabolite:0x00007fed1509ae98>

Structure for #<Metabolite:0x00007fed1509ae98>

3D Structure for #<Metabolite:0x00007fed1509ae98>