Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:04 UTC |
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Update date | 2018-05-29 00:43:32 UTC |
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Primary ID | FDB008430 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dexpanthenol |
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Description | Panthenol, also known as bepanthen or bepantol, 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). Thus, panthenol is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Panthenol. |
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CAS Number | 81-13-0 |
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Structure | |
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Synonyms | Synonym | Source |
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(+)-Panthenol | ChEBI | (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide | ChEBI | 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide | ChEBI | Bepanthen | ChEBI | Bepanthene | ChEBI | Bepantol | ChEBI | Cozyme | ChEBI | D(+)-Panthenol | ChEBI | D(+)-Pantothenyl alcohol | ChEBI | D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide | ChEBI | D-p-a Injection | ChEBI | D-Panthenol | ChEBI | D-Pantothenol | ChEBI | D-Pantothenyl alcohol | ChEBI | Dexpanthenol | ChEBI | Ilopan | ChEBI | Motilyn | ChEBI | N-Pantoyl-propanolamine | ChEBI | Panadon | ChEBI | Panthoderm | ChEBI | Pantol | ChEBI | Pantothenyl alcohol | ChEBI | Provitamin b | ChEBI | Synapan | ChEBI | Thenalton | ChEBI | Zentinic | ChEBI | (+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide | MeSH | Corneregel | MeSH | DL-Panthenol | MeSH | Dexpanthenol heumann | MeSH | Marolderm | MeSH | NasenSpray ratiopharm panthenol | MeSH | Nasicur | MeSH | Otriven dexpanthenol | MeSH | Pan rhinol | MeSH | Pan-ophtal | MeSH | Panthenol braun | MeSH | Panthenol jenapharm | MeSH | Panthenol law | MeSH | Panthenol lichtenstein | MeSH | Panthenol-ratiopharm | MeSH | Panthogenat | MeSH | Repa-ophtal | MeSH | Rhinoclir | MeSH | Siozwo sana | MeSH | Ucee D | MeSH | Urupan | MeSH | Wund- und heilsalbe law | MeSH | Panthenol von CT | MeSH | Pantothenol | MeSH | Panthenol | ChEBI | Artesan brand OF dexpanthenol | MeSH | Azupharma brand OF dexpanthenol | MeSH | Dermapharm brand OF dexpanthenol | MeSH | Heumann brand OF dexpanthenol | MeSH | LAW brand OF dexpanthenol | MeSH | Mann brand OF dexpanthenol | MeSH | Roche nicholas brand OF dexpanthenol | MeSH | Savage brand OF dexpanthenol | MeSH | Cassella-med brand OF dexpanthenol | MeSH | Jenapharm brand OF dexpanthenol | MeSH | Jones brand OF dexpanthenol | MeSH | Lichtenstein brand OF dexpanthenol | MeSH | Bioglan brand OF dexpanthenol | MeSH | Braun brand OF dexpanthenol | MeSH | Febena brand OF dexpanthenol | MeSH | Merck brand OF dexpanthenol | MeSH | Merckle brand OF dexpanthenol | MeSH | Novartis brand OF dexpanthenol | MeSH | Roche consumer health brand OF dexpanthenol | MeSH | Roche brand OF dexpanthenol | MeSH | Winzer brand OF dexpanthenol | MeSH | CT-Arzneimittel brand OF dexpanthenol | MeSH | Ratiopharm brand OF dexpanthenol | MeSH | (2R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide | HMDB | D(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide | HMDB | D(+)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide | HMDB | D(+)-α,γ-Dihydroxy-N-(3-hydroxypropyl)-β,β-dimethylbutyramide | HMDB | (+-)-Pantothenyl alcohol | HMDB | Alcool DL-pantotenilico | HMDB | Alcopan-250 | biospider | Bepanthon | db_source | Compnent OF ilopan-choline | HMDB | D-(+)-panthenol | biospider | D-(+)-pantothenyl alcohol | biospider | D-P-a Injection | HMDB | D-Panthenol 50 | HMDB | Dexpantenol | HMDB | Dexpanthenol, BAN, INN, USAN | db_source | Dexpanthenolum | HMDB | Dextro pantothenyl alcohol | biospider | DL-Pantothenol | HMDB | DL-Pantothenyl alcohol | HMDB | Fancol DL | HMDB | Intrapan | HMDB | N-Pantoyl-3-propanolamine | HMDB | Pantenol | biospider | Pantenolo | HMDB | Pantenyl | biospider | Panthenol, (+)- | biospider | Panthenolum | HMDB | Pantothenol, d- | biospider | Pantothenylol | HMDB | Penthenol | HMDB | Provitamin b5 | HMDB | Varitan | HMDB |
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Predicted Properties | |
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Chemical Formula | C9H19NO4 |
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IUPAC name | (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide |
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InChI Identifier | InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 |
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InChI Key | SNPLKNRPJHDVJA-ZETCQYMHSA-N |
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Isomeric SMILES | CC(C)(CO)[C@@H](O)C(=O)NCCCO |
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Average Molecular Weight | 205.2515 |
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Monoisotopic Molecular Weight | 205.131408101 |
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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
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboximidic acid
- Alkanolamine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organonitrogen 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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Ontology | No ontology term |
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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 | Solid | |
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Physical Description | Viscous oil | DFC |
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Mass Composition | C 52.67%; H 9.33%; N 6.82%; O 31.18% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.2 118-120° | DFC |
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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 | [a]20D +29.7 (c, 0.03 in H2O) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | d2020 1.2 | DFC |
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Refractive Index | n20D 1.4970 | DFC |
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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 | Dexpanthenol, 4 TMS, GC-MS Spectrum | splash10-0f8a-1921000000-f1d6cd175435f0634e26 | Spectrum | GC-MS | Dexpanthenol, 3 TMS, GC-MS Spectrum | splash10-0ar9-0940000000-60184a3322815ca33b8c | Spectrum | Predicted GC-MS | Dexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ul0-6900000000-954514bfa59a23c86e49 | Spectrum | Predicted GC-MS | Dexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Dexpanthenol, non-derivatized, 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-QTOF , negative | splash10-0udi-0290000000-3a41e17463410b272ba9 | 2020-09-02 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-0udi-0910000000-f4e5bccdc9f16d066c3c | 2020-09-02 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0c09-0940000000-957d784682c5b786cb11 | 2020-09-02 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-00dl-9000000000-fc130a0609407475144e | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9000000000-bcd1d5b3be9fdf8105bc | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0uk9-9370000000-88598ab464361c07f25f | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9100000000-76ccd81fe29004cee865 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0udi-1390000000-0d6e354c8473142b3111 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-b9b62101616994f3a89a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 0V, Positive | splash10-0a4i-0090000000-5b67146f56e988aeee48 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-7690000000-9d817761ffdabbb1ecf6 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-9570000000-3c2212a2280ff04d77dc | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0ar3-9000000000-3429856c34a930d2beb6 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0012-8920000000-ad3538f4688a6b2dcf9b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0a4i-9500000000-160357a35e76b8ed0afd | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 0V, Positive | splash10-000i-0940000000-90f10f041a5be79e5899 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-05di-9300000000-904bc715f5d527084925 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9100000000-3437bf2464c6847a614e | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0a4i-9000000000-d3bd6e1c06e48e78b502 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05g0-9510000000-d2d9fa108eddb07460c9 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9300000000-1f91c942e9bdd6b42509 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-c8a05e05963f03822948 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2950000000-1783767ddbab04af52e8 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-5900000000-a70488ad2a04bfe4c1b2 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9200000000-09e799aa2d7432cd4670 | 2017-07-26 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4516 |
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ChEMBL ID | CHEMBL1371937 |
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KEGG Compound ID | C05944 |
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Pubchem Compound ID | 4678 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 27373 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB04231 |
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CRC / DFC (Dictionary of Food Compounds) ID | DKQ21-F:DKQ23-H |
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EAFUS ID | 2862 |
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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 | Panthenol |
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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 | |
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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 | show |
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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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