Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:14 UTC |
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Update date | 2015-07-21 06:47:53 UTC |
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Primary ID | FDB020748 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Polacrilin |
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Description | Ampicillin, also known as AMP or acillin, belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1]. Ampicillin is a very strong basic compound (based on its pKa). |
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CAS Number | 54182-62-6 |
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Structure | |
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Synonyms | Synonym | Source |
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(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | ChEBI | (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylIC ACID | ChEBI | (2S,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | ChEBI | 6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid | ChEBI | ABPC | ChEBI | Aminobenzylpenicillin | ChEBI | AMP | ChEBI | Ampicilina | ChEBI | Ampicillin acid | ChEBI | Ampicillin anhydrous | ChEBI | Ampicilline | ChEBI | Ampicillinum | ChEBI | Anhydrous ampicillin | ChEBI | AP | ChEBI | D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid | ChEBI | D-(-)-Ampicillin | ChEBI | Omnipen | Kegg | (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | Generator | (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | Generator | (2S,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | Generator | 6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate | Generator | D-(-)-6-(a-Aminophenylacetamido)penicillanate | Generator | D-(-)-6-(a-Aminophenylacetamido)penicillanic acid | Generator | D-(-)-6-(alpha-Aminophenylacetamido)penicillanate | Generator | D-(-)-6-(Α-aminophenylacetamido)penicillanate | Generator | D-(-)-6-(Α-aminophenylacetamido)penicillanic acid | Generator | (2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | HMDB | 6-(a-Aminophenylacetamido)penicillanic acid | HMDB | 6-(D(-)-alpha-Aminophenylacetamido)penicillanic acid | HMDB | 6-D(-)-alpha-Aminophenylacetamido-penicillanic acid | HMDB | 6-[(Aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 9ci | HMDB | Acillin | HMDB | Adobacillin | HMDB | Alpen | HMDB | alpha-Aminobenzylpenicillin | HMDB | Amblosin | HMDB | Amcill | HMDB | Amfipen | HMDB | Amfipen V | HMDB | Amipenix S | HMDB | Ampen | HMDB | AMPI | HMDB | Ampi-bol | HMDB | Ampi-co | HMDB | Ampi-tab | HMDB | Ampichel | HMDB | Ampicil | HMDB | Ampicillin anhydrate | HMDB | Ampicillin base | HMDB | Ampicillin sodium | HMDB | Ampicillin trihydrate | HMDB | Ampicillina | HMDB | Ampifarm | HMDB | Ampikel | HMDB | Ampimed | HMDB | Ampipenin | HMDB | Ampiscel | HMDB | Ampisyn | HMDB | Ampivax | HMDB | Ampivet | HMDB | Amplacilina | HMDB | Amplin | HMDB | Amplipenyl | HMDB | Amplisom | HMDB | Amplital | HMDB | Austrapen | HMDB | AY 6108 | HMDB | Bayer 5427 | HMDB | Binotal | HMDB | Bonapicillin | HMDB | Britacil | HMDB | BRL 1341 | HMDB | Campicillin | HMDB | Cimex | HMDB | Copharcilin | HMDB | D-(-)-alpha-Aminobenzylpenicillin | HMDB | D-(-)-alpha-Aminopenicillin | HMDB | D-a-Aminobenzylpenicillin | HMDB | D-Ampicillin | HMDB | D-Cillin | HMDB | Delcillin | HMDB | Deripen | HMDB | Divercillin | HMDB | Doktacillin | HMDB | Duphacillin | HMDB | Geocillin | HMDB | Grampenil | HMDB | Guicitrina | HMDB | Guicitrine | HMDB | KS-R1 | HMDB | Lifeampil | HMDB | Magnapen | HMDB | Marcillin | HMDB | Morepen | HMDB | Norobrittin | HMDB | Novo-ampicillin | HMDB | NSC 528986 | HMDB | Nuvapen | HMDB | Olin kid | HMDB | Orbicilina | HMDB | Pen a | HMDB | Pen ampil | HMDB | Penbristol | HMDB | Penbritin | HMDB | Penbrock | HMDB | Penicline | HMDB | Penimic | HMDB | Pensyn | HMDB | Pentrex | HMDB | Pentrexl | HMDB | Pentrexyl | HMDB | Pentritin | HMDB | Pfizerpen a | HMDB | Polycillin | HMDB | Ponecil | HMDB | Princillin | HMDB | Principen | HMDB | Qidamp | HMDB | Racenacillin | HMDB | Ro-ampen | HMDB | Rosampline | HMDB | Roscillin | HMDB | Semicillin | HMDB | Servicillin | HMDB | SK-Ampicillin | HMDB | Sumipanto | HMDB | Supen | HMDB | Synpenin | HMDB | Texcillin | HMDB | Tokiocillin | HMDB | Tolomol | HMDB | Totacillin | HMDB | Totalciclina | HMDB | Totapen | HMDB | Trifacilina | HMDB | Ukapen | HMDB | Ultrabion | HMDB | Ultrabron | HMDB | Vampen | HMDB | Viccillin | HMDB | Vidocillin | HMDB | Vidopen | HMDB | Wypicil | HMDB | Aminobenzyl penicillin | HMDB | Antibiotic KS R1 | HMDB | KS-R1, Antibiotic | HMDB | Sodium, ampicillin | HMDB | Antibiotic KS-R1 | HMDB | Penicillin, aminobenzyl | HMDB | Trihydrate, ampicillin | HMDB | Amberlite IRP 64 | db_source |
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Predicted Properties | |
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Chemical Formula | C16H19N3O4S |
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IUPAC name | (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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InChI Identifier | InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 |
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InChI Key | AVKUERGKIZMTKX-NJBDSQKTSA-N |
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Isomeric SMILES | [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O |
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Average Molecular Weight | 349.405 |
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Monoisotopic Molecular Weight | 349.109626801 |
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Classification |
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Description | Belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1]. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactams |
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Sub Class | Beta lactams |
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Direct Parent | Penicillins |
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Alternative Parents | |
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Substituents | - Penicillin
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Phenylacetamide
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Thiazolidine
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Azetidine
- Amino acid
- Carboxamide group
- Secondary carboxylic acid amide
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Dialkylthioether
- Hemithioaminal
- Thioether
- Primary aliphatic amine
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Primary amine
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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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Predicted GC-MS | Polacrilin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1900000000-328e5756b2a2047f3401 | Spectrum | Predicted GC-MS | Polacrilin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1900000000-49339d5b1f688b0249b7 | Spectrum | Predicted GC-MS | Polacrilin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Polacrilin, 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-QQ , positive | splash10-0udi-1349000000-51be76a1d965184221c8 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0006-9810000000-75530784e97a116633e5 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0006-9600000000-0f235a2c675944bd7f8a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-006x-9300000000-766d3a6fea596a3f18a8 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9100000000-147bdc3aaa0be3d0b419 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1900000000-b00e3e20b6b67bd66c27 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2900000000-7b6c3a7162ec9326a246 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-f6004cc4fde6cc54c545 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-3446c37197fd7dc36a63 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2900000000-3160040d30aba5827731 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0901000000-9e9e3230339584136a97 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-b7dcea08c5f689065c5c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0901000000-c9400241d2ecd802485e | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-6090000000-e84a46f7b56ca97f6265 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bt9-1912000000-75f97354ed9ba956615b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-2910000000-96d30028da61376db9b3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-7900000000-eff889c1fe387a213319 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0291000000-98a4e819f450d352aea4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1591000000-eaed25e7ad3d86ca1564 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05di-9520000000-3b6aedcd44ff9d287dc0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-07647be2cf284515b366 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052n-6924000000-83d903205df987b0b699 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-d97c7cfdd5c84d70b493 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-0219000000-39936cb3e2a60642fccd | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01x0-0914000000-4ad13ad2ef6dba0dd8f7 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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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 | MXQ21-N:MXQ21-N |
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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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