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Identification |
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YMDB ID | YMDB01424 |
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Name | hexanoic acid |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | Caproic acid, also known as hexanoate or hexylic acid, 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. Based on a literature review a significant number of articles have been published on Caproic acid. |
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Structure | |
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Synonyms | - (+)-S-Lysine
- (S)-2,6-diamino-Hexanoate
- (S)-2,6-diamino-Hexanoic acid
- (S)-2,6-Diaminohexanoate
- (S)-2,6-Diaminohexanoic acid
- (S)-a,e-Diaminocaproate
- (S)-a,e-Diaminocaproic acid
- (S)-alpha,epsilon-diaminocaproic acid
- (S)-Lysine
- 2,6-Diaminohexanoate
- 2,6-diaminohexanoic acid
- 6-amino-Aminutrin
- 6-amino-L-Norleucine
- a-Lysine
- alpha-Lysine
- Aminutrin
- Hexanoic acid, 2,6-diamino-, (S)-
- K
- L-(+)-Lysine
- L-2,6-Diainohexanoate
- L-2,6-Diainohexanoic acid
- L-2,6-Diaminocaproate
- L-2,6-Diaminocaproic acid
- L-H2N(CH2)4CH(NH2)COOH
- L-Lys
- L-Lysin
- L-Lysine
- Lys
- Lysine
- Lysine acid
- Lysine, L-
- 1-Hexanoic acid
- 1-Pentanecarboxylic acid
- 6:0
- Butylacetic acid
- C6:0
- Capronic acid
- CH3-[CH2]4-COOH
- Hexanoate
- Hexoic acid
- Hexylic acid
- N-Caproic acid
- N-Hexanoic acid
- N-Hexoic acid
- N-Hexylic acid
- Pentanecarboxylic acid
- Pentiformic acid
- Pentylformic acid
- 1-Hexanoate
- 1-Pentanecarboxylate
- Butylacetate
- Capronate
- Hexanoic acid
- Hexoate
- Hexylate
- N-Caproate
- N-Hexanoate
- N-Hexoate
- N-Hexylate
- Pentanecarboxylate
- Pentiformate
- Pentylformate
- Caproate
- Hexanoic acid, calcium salt
- Hexanoic acid, sodium salt, 1-(11)C-labeled
- Hexanoic acid, nickel (2+) salt
- Hexanoic acid, sodium salt
- Bismuth(III)hexanoate
- Hexanoic acid, copper (2+) salt
- Hexanoic acid, manganese (2+) salt
- Bi(ohex)3
- Hexanoic acid, barium salt
- Hexanoic acid, potassium salt
- Hexanoic acid, rhodium (2+) salt
- FA(6:0)
- Calcium N-hexanoate
- Hexanoic acid, sodium salt (1:1)
- Sodium capronate
- Calcium hexanoate
- Caproic acid sodium salt
- Sodium caproate
- Sodium hexanoate
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CAS number | 56-87-1 |
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Weight | Average: 116.1583 Monoisotopic: 116.083729628 |
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InChI Key | FUZZWVXGSFPDMH-UHFFFAOYSA-N |
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InChI | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) |
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IUPAC Name | hexanoic acid |
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Traditional IUPAC Name | hexanoic acid |
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Chemical Formula | C6H12O2 |
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SMILES | CCCCCC(O)=O |
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Chemical Taxonomy |
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Description | 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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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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
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Solid |
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Charge | 0 |
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Melting point | 224.5 °C |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | 1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] | PhysProp | LogP | -3.05 [HANSCH,C ET AL. (1995)] | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | |
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Organoleptic Properties | |
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SMPDB Pathways | |
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KEGG Pathways | |
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SMPDB Reactions | |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - GC-MS (1 TMS) | splash10-00yi-3900000000-8d7942410dfae70c7c9d | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-03di-9000000000-f4bf00b677d90d54ba69 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-00yi-3900000000-8d7942410dfae70c7c9d | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-9ee618fa3c0bd9d56748 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9200000000-be939d8c0455d1af93a6 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated) | splash10-014i-0900000000-ba8c7078846c268d61a6 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated) | splash10-03di-0900000000-151d5971be58b6799d2e | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated) | splash10-02t9-1900000000-36096ef7dfebaa193910 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-03di-9000000000-f4bf00b677d90d54ba69 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-014i-0900000000-f5b00c5e9d90d801ab16 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-014i-0900000000-5013166dd3b692762812 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-014i-5900000000-52b3e7f8b01498621772 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0006-9000000000-e3af905666760ff49069 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-0900000000-f5b00c5e9d90d801ab16 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-0900000000-5013166dd3b692762812 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-5900000000-52b3e7f8b01498621772 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0006-9000000000-e3af905666760ff49069 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , negative | splash10-01b9-6900000000-763e9a8e0f15e13fae3c | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0002-9000000000-df670aaa002d77689cc7 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-9700000000-5489131065e0934751a7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fs-9100000000-68f7c2883fb339578ace | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-8e5e925d60baa2f176c2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2900000000-e877f22e42e8323f59e3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-9800000000-b5d583466919719819a1 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-791ecce51d7cdde8f0f5 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05tg-9000000000-b176d73a7b4fabde1ad4 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-08e066ae069da04a8689 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-808b7302aa744c7a1c20 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-21c5ae8d52f2e0f4cd33 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9000000000-3e67c250e6a67f63a0dd | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-03di-9000000000-fe3fab44832ddab1082e | JSpectraViewer | MoNA | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | JSpectraViewer |
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References |
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References: | - Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). "Yeast influence on volatile composition of wines." J Agric Food Chem 47:1139-1144.10552428
- Patel, S., Shibamoto, T. (2002). "Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine." J Agric Food Chem 50:5649-5653.12236692
- Nookaew, I., Jewett, M. C., Meechai, A., Thammarongtham, C., Laoteng, K., Cheevadhanarak, S., Nielsen, J., Bhumiratana, S. (2008). "The genome-scale metabolic model iIN800 of Saccharomyces cerevisiae and its validation: a scaffold to query lipid metabolism." BMC Syst Biol 2:71.18687109
- Shimazu, M., Sekito, T., Akiyama, K., Ohsumi, Y., Kakinuma, Y. (2005). "A family of basic amino acid transporters of the vacuolar membrane from Saccharomyces cerevisiae." J Biol Chem 280:4851-4857.15572352
- Bhattacharjee, J. K. (1985). "alpha-Aminoadipate pathway for the biosynthesis of lysine in lower eukaryotes." Crit Rev Microbiol 12:131-151.3928261
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Synthesis Reference: | Not Available |
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External Links: | |
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