Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:52 UTC |
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Update Date | 2022-03-07 02:52:01 UTC |
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HMDB ID | HMDB0015545 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ticarcillin |
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Description | Ticarcillin, also known as ticillin or ticarpen, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Ticarcillin is a drug which is used for the treatment of bacterial infections. Based on a literature review a small amount of articles have been published on Ticarcillin. |
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Structure | [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1 |
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Synonyms | Value | Source |
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(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | ChEBI | alpha-Carboxy-3-thienylmethylpenicillin | ChEBI | Ticarcilina | ChEBI | Ticarcilline | ChEBI | Ticarcillinum | ChEBI | Ticillin | Kegg | (2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | Generator | a-Carboxy-3-thienylmethylpenicillin | Generator | Α-carboxy-3-thienylmethylpenicillin | Generator | TIPC | HMDB | Ticarcillin supplement | HMDB | Ticar | HMDB | Ticarcillin disodium | HMDB | Ticarpen | HMDB | SmithKline beecham brand OF ticarcillin disodium salt | HMDB | Tarcil | HMDB | GlaxoSmithKline brand OF ticarcillin disodium | HMDB | CSL Brand OF ticarcillin disodium | HMDB | Disodium, ticarcillin | HMDB | GlaxoSmithKline brand OF ticarcillin disodium salt | HMDB | SmithKline beecham brand OF ticarcillin disodium | HMDB |
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Chemical Formula | C15H16N2O6S2 |
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Average Molecular Weight | 384.427 |
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Monoisotopic Molecular Weight | 384.044977634 |
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IUPAC Name | (2S,5R,6R)-6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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Traditional Name | ticarcillin |
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CAS Registry Number | 34787-01-4 |
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SMILES | [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1 |
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InChI Key | OHKOGUYZJXTSFX-KZFFXBSXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Penicillin
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Penam
- Dicarboxylic acid or derivatives
- 1,3-dicarbonyl compound
- Beta-lactam
- Tertiary carboxylic acid amide
- Thiazolidine
- Thiophene
- Heteroaromatic compound
- Azetidine
- Secondary carboxylic acid amide
- Carboxamide group
- Lactam
- Hemithioaminal
- Thioether
- Azacycle
- Organoheterocyclic compound
- Dialkylthioether
- Carboxylic acid
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.072 g/L | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ticarcillin,1TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O | 2868.9 | Semi standard non polar | 33892256 | Ticarcillin,1TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2859.4 | Semi standard non polar | 33892256 | Ticarcillin,1TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 2852.3 | Semi standard non polar | 33892256 | Ticarcillin,2TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2873.0 | Semi standard non polar | 33892256 | Ticarcillin,2TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 2839.0 | Semi standard non polar | 33892256 | Ticarcillin,2TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2825.0 | Semi standard non polar | 33892256 | Ticarcillin,3TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2850.4 | Semi standard non polar | 33892256 | Ticarcillin,3TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2906.6 | Standard non polar | 33892256 | Ticarcillin,3TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 3527.7 | Standard polar | 33892256 | Ticarcillin,1TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O | 3108.2 | Semi standard non polar | 33892256 | Ticarcillin,1TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3107.8 | Semi standard non polar | 33892256 | Ticarcillin,1TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3077.7 | Semi standard non polar | 33892256 | Ticarcillin,2TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3314.3 | Semi standard non polar | 33892256 | Ticarcillin,2TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3280.5 | Semi standard non polar | 33892256 | Ticarcillin,2TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3288.6 | Semi standard non polar | 33892256 | Ticarcillin,3TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3456.2 | Semi standard non polar | 33892256 | Ticarcillin,3TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3522.5 | Standard non polar | 33892256 | Ticarcillin,3TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3748.5 | Standard polar | 33892256 |
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