Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 18:42:35 UTC |
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Update date | 2020-09-17 15:38:26 UTC |
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Primary ID | FDB030151 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (R)-pantothenate |
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Description | Pantothenic acid, also known as (R)-pantothenate or vitamin B5, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Pantothenic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Pantothenic acid exists in all living species, ranging from bacteria to humans. In humans, pantothenic acid is involved in the metabolic disorder called the gaba-transaminase deficiency pathway. Outside of the human body, Pantothenic acid has been detected, but not quantified in, several different foods, such as alaska blueberries, celery stalks, common cabbages, american cranberries, and tarragons. This could make pantothenic acid a potential biomarker for the consumption of these foods. A pantothenic acid having R-configuration. |
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CAS Number | 79-83-4 |
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Structure | |
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Synonyms | Synonym | Source |
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(+)-Pantothenic acid | ChEBI | (R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine | ChEBI | Chick antidermatitis factor | ChEBI | D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine | ChEBI | D-(+)-Pantothenic acid | ChEBI | D-Pantothenic acid | ChEBI | N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanine | ChEBI | PANTOTHENOIC ACID | ChEBI | Vitamin b5 | ChEBI | (R)-Pantothenate | Kegg | Pantothen pharmaselect | Kegg | (+)-Pantothenate | Generator | (R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-b-alanine | Generator | (R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine | Generator | D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine | Generator | D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine | Generator | D-(+)-Pantothenate | Generator | D-Pantothenate | Generator | N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-b-alanine | Generator | N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanine | Generator | PANTOTHENOate | Generator | (R)-Pantothenic acid | Generator | Pantothenate | Generator | b5, Vitamin | HMDB | Pantothenate, zinc | HMDB | b 5, Vitamin | HMDB | Calcium pantothenate | HMDB | Pantothenate, calcium | HMDB | Vitamin b 5 | HMDB | Dexol | HMDB | Zinc pantothenate | HMDB | Pantothenic acid | ChEBI |
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Predicted Properties | |
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Chemical Formula | C9H17NO5 |
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IUPAC name | 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid |
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InChI Identifier | InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 |
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InChI Key | GHOKWGTUZJEAQD-ZETCQYMHSA-N |
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Isomeric SMILES | CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O |
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Average Molecular Weight | 219.235 |
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Monoisotopic Molecular Weight | 219.110672659 |
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Classification |
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Description | Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Secondary alcohols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Polyol
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Carbonyl group
- Primary alcohol
- Organic nitrogen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | (R)-pantothenate, 3 TMS, GC-MS Spectrum | splash10-0zfu-1950000000-e17ccf50735fd5171fc4 | Spectrum | GC-MS | (R)-pantothenate, 4 TMS, GC-MS Spectrum | splash10-0f6t-3921000000-6a2222a87b5ffd328cee | Spectrum | GC-MS | (R)-pantothenate, non-derivatized, GC-MS Spectrum | splash10-0udi-0920000000-9785638e8fe83ade2497 | Spectrum | GC-MS | (R)-pantothenate, non-derivatized, GC-MS Spectrum | splash10-0zfr-0920000000-5f3d78d9671cf3e9e436 | Spectrum | GC-MS | (R)-pantothenate, non-derivatized, GC-MS Spectrum | splash10-0udi-0910000000-1ad24073d09589d69733 | Spectrum | Predicted GC-MS | (R)-pantothenate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-8910000000-e9fba0c36e325b52e91f | Spectrum | Predicted GC-MS | (R)-pantothenate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fs-9665200000-38141a3794d53c37aba5 | Spectrum | Predicted GC-MS | (R)-pantothenate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (R)-pantothenate, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-0090000000-4077cb3290a3d501c967 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000j-9520000000-21cefac627d830ed5bbf | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000j-9400000000-d7cac2e845877b5d4c45 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-a56de6ea4cc94ead9287 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-958b1047fc59d5fa55ab | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , negative | splash10-000i-9100000000-5cf3012f98b80b72b87c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-00ks-9330000000-5220625c440a0e4d0e1a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-00ks-9330000000-da413d79b085b05c74fa | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , negative | splash10-000j-9410000000-e4934ca5cda48554f8bc | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-0090000000-d74155da6ca6fff432c5 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0006-9560000000-663aa7cea0b521907df1 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-006x-9200000000-475c18425c9352988ee1 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-01bc-9000000000-afcfa162e86332d3cfa2 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-014i-9000000000-421f28522574e5fa8eae | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , positive | splash10-0f6x-9470000000-cfd10935dbbb59770f3f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00di-0090000000-460a4bec2421708c0e18 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00di-2190000000-6eec23d0d7031fc1e28b | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00dl-9460000000-a6391c9eace085a7cd68 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-006x-9450000000-f677ff82e7d7f3f58ba1 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fe0-9230000000-5d3b471f56b2c2e5535b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-9200000000-12b30ec690e561fbee15 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-167b8eb76324b5c3850a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3790000000-e2e626db270df267d7db | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fki-7910000000-01cff3f952409e9e9550 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9200000000-a56f834482e2844f6924 | 2016-08-03 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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