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 15:16:51 UTC |
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Update Date | 2022-03-07 02:51:52 UTC |
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HMDB ID | HMDB0015135 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyclacillin |
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Description | Cyclacillin, also known as cyclapen-W or vastcillin, 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]. A large randomized, double-blind clinical trial published in 1978 also showed that ciclacillin is associated with significantly fewer and milder adverse effects than ampicillin; later studies seemed to confirm this improved tolerability, at least in children. Ciclacillin has been superseded by newer antibiotics and is no longer in clinical use, at least in the United States. Cyclacillin is a drug which is used for the treatment of bacterial infections caused by susceptible organisms. Its spectrum of activity is similar to that of ampicillin, although it is less susceptible to beta-lactamases than ampicillin and has much higher bioavailability. Reaction of cyclohexanone with ammonium carbonate and KCN under the conditions of the Bucherer-Bergs reaction led to hydantoin 1. Treatment with phosgene both protected the amino group and activated the carboxyl group toward amide formation (as 3) and reaction with 6-aminopenicillanic acid (6-APA) gave cyclacillin (4). Cyclacillin is a very strong basic compound (based on its pKa). On acid hydrolysis, α-amino acid 2 resulted. This artifice seems to have worked, since cyclacillin is more active in vivo than its in vitro spectrum suggests. Ciclacillin (INN) or cyclacillin (USAN), trade names Cyclapen, Cyclapen-W, Vastcillin, and others, is an aminopenicillin antibiotic. |
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Structure | [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1 |
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Synonyms | Value | Source |
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(1-Aminocyclohexyl)penicillin | ChEBI | (2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | ChEBI | 6-(1-Aminocyclohexanecarboxamido)penicillanic acid | ChEBI | 6-(1-Aminocyclohexylcarboxamido)penicillanic acid | ChEBI | Bastcillin | ChEBI | Calthor | ChEBI | Ciclacilina | ChEBI | Ciclacillin | ChEBI | Ciclacilline | ChEBI | Ciclacillinum | ChEBI | Citosarin | ChEBI | Cyclapen | ChEBI | Cyclapen-W | ChEBI | Syngacillin | ChEBI | Ultracillin | ChEBI | Vastcillin | ChEBI | Vipicil | ChEBI | Wyvital | ChEBI | ACPC | Kegg | (2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | Generator | 6-(1-Aminocyclohexanecarboxamido)penicillanate | Generator | 6-(1-Aminocyclohexylcarboxamido)penicillanate | Generator | Aminocyclohexylpenicillin | HMDB | Ciclacillum | HMDB |
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Chemical Formula | C15H23N3O4S |
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Average Molecular Weight | 341.426 |
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Monoisotopic Molecular Weight | 341.140926929 |
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IUPAC Name | (2S,5R,6R)-6-(1-aminocyclohexaneamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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Traditional Name | cyclacillin |
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CAS Registry Number | 3485-14-1 |
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SMILES | [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O |
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InChI Identifier | InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1 |
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InChI Key | HGBLNBBNRORJKI-WCABBAIRSA-N |
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Chemical Taxonomy |
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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
- Cyclohexylamine
- Thiazolidine
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Azetidine
- Amino acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Monocarboxylic acid or derivatives
- Dialkylthioether
- Hemithioaminal
- Thioether
- Primary aliphatic amine
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Primary amine
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | 1.9 g/L | Not Available | LogP | 0.4 | 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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Cyclacillin,1TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2641.2 | Semi standard non polar | 33892256 | Cyclacillin,1TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 2733.2 | Semi standard non polar | 33892256 | Cyclacillin,1TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 2605.1 | Semi standard non polar | 33892256 | Cyclacillin,2TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2693.7 | Semi standard non polar | 33892256 | Cyclacillin,2TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2724.0 | Standard non polar | 33892256 | Cyclacillin,2TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 3883.2 | Standard polar | 33892256 | Cyclacillin,2TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2598.4 | Semi standard non polar | 33892256 | Cyclacillin,2TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2641.0 | Standard non polar | 33892256 | Cyclacillin,2TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 4057.4 | Standard polar | 33892256 | Cyclacillin,2TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 2665.7 | Semi standard non polar | 33892256 | Cyclacillin,2TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 2725.2 | Standard non polar | 33892256 | Cyclacillin,2TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 3713.9 | Standard polar | 33892256 | Cyclacillin,2TMS,isomer #4 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 2763.5 | Semi standard non polar | 33892256 | Cyclacillin,2TMS,isomer #4 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 2790.1 | Standard non polar | 33892256 | Cyclacillin,2TMS,isomer #4 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 3997.9 | Standard polar | 33892256 | Cyclacillin,3TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2682.1 | Semi standard non polar | 33892256 | Cyclacillin,3TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2796.5 | Standard non polar | 33892256 | Cyclacillin,3TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 3405.3 | Standard polar | 33892256 | Cyclacillin,3TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2746.1 | Semi standard non polar | 33892256 | Cyclacillin,3TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2863.9 | Standard non polar | 33892256 | Cyclacillin,3TMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 3717.3 | Standard polar | 33892256 | Cyclacillin,3TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 2764.0 | Semi standard non polar | 33892256 | Cyclacillin,3TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 2883.3 | Standard non polar | 33892256 | Cyclacillin,3TMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O | 3584.4 | Standard polar | 33892256 | Cyclacillin,4TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2778.2 | Semi standard non polar | 33892256 | Cyclacillin,4TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 2919.7 | Standard non polar | 33892256 | Cyclacillin,4TMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C)[Si](C)(C)C)CCCCC3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C | 3257.5 | Standard polar | 33892256 | Cyclacillin,1TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 2882.6 | Semi standard non polar | 33892256 | Cyclacillin,1TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 2943.7 | Semi standard non polar | 33892256 | Cyclacillin,1TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 2832.0 | Semi standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3120.9 | Semi standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3143.2 | Standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3910.1 | Standard polar | 33892256 | Cyclacillin,2TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3035.3 | Semi standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3067.0 | Standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 4099.8 | Standard polar | 33892256 | Cyclacillin,2TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3096.1 | Semi standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3133.6 | Standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3771.7 | Standard polar | 33892256 | Cyclacillin,2TBDMS,isomer #4 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 3227.8 | Semi standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #4 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 3200.0 | Standard non polar | 33892256 | Cyclacillin,2TBDMS,isomer #4 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O | 3987.5 | Standard polar | 33892256 | Cyclacillin,3TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3282.0 | Semi standard non polar | 33892256 | Cyclacillin,3TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3379.0 | Standard non polar | 33892256 | Cyclacillin,3TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3591.9 | Standard polar | 33892256 | Cyclacillin,3TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3383.1 | Semi standard non polar | 33892256 | Cyclacillin,3TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3433.6 | Standard non polar | 33892256 | Cyclacillin,3TBDMS,isomer #2 | CC1(C)S[C@@H]2[C@H](NC(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3778.7 | Standard polar | 33892256 | Cyclacillin,3TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3406.4 | Semi standard non polar | 33892256 | Cyclacillin,3TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3448.7 | Standard non polar | 33892256 | Cyclacillin,3TBDMS,isomer #3 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O | 3711.3 | Standard polar | 33892256 | Cyclacillin,4TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3583.0 | Semi standard non polar | 33892256 | Cyclacillin,4TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3635.2 | Standard non polar | 33892256 | Cyclacillin,4TBDMS,isomer #1 | CC1(C)S[C@@H]2[C@H](N(C(=O)C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C | 3497.4 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Cyclacillin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9110000000-880dc522fc28c1bba7cb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclacillin GC-MS (1 TMS) - 70eV, Positive | splash10-0002-9000000000-68fd157b54c0f0c04c1a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclacillin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclacillin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 10V, Positive-QTOF | splash10-03ea-3913000000-e1b225a6069c25031e80 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 20V, Positive-QTOF | splash10-01pk-6900000000-9015a0229a34616fbc41 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 40V, Positive-QTOF | splash10-05u5-9100000000-ebbfbef8f7baae6dadba | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 10V, Negative-QTOF | splash10-0002-0911000000-0b9e6a3d9d3b19d46cac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 20V, Negative-QTOF | splash10-0002-0930000000-738172cee45fa138ecea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 40V, Negative-QTOF | splash10-002b-9400000000-e5e5efd7b191cd291cea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 10V, Positive-QTOF | splash10-0006-0009000000-f94d572cb27dd62c4495 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 20V, Positive-QTOF | splash10-004l-4529000000-90a2bebebc953a6db79c | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 40V, Positive-QTOF | splash10-0a59-7922000000-40fa844297d16d9e505b | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 10V, Negative-QTOF | splash10-0006-0019000000-02832c883fa4bd6dfa39 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 20V, Negative-QTOF | splash10-0007-9834000000-12493a6db58de235a70b | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclacillin 40V, Negative-QTOF | splash10-00di-8901000000-5c2d54fc89ea21fd80a1 | 2021-10-11 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01000 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01000 | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB01000 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 17941 |
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KEGG Compound ID | C12766 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Ciclacillin |
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METLIN ID | Not Available |
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PubChem Compound | 19003 |
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PDB ID | Not Available |
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ChEBI ID | 31444 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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