Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 01:21:41 UTC |
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Update Date | 2022-03-07 03:17:45 UTC |
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HMDB ID | HMDB0060450 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cephalosporin C |
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Description | Cephalosporin C belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Cephalosporin C is a very strong basic compound (based on its pKa). Cephalosporin C exists in all living organisms, ranging from bacteria to humans. A cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. |
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Structure | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 |
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Synonyms | Value | Source |
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7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid | ChEBI | 7-(5-Amino-5-carboxyvaleramido)cephalosporanate | Generator | Cephalosporin C hydrochloride | HMDB | Cephalosporin C, monosodium salt, (6R-(6alpha,7beta))-isomer | HMDB | Cephalosporin C, sodium salt | HMDB | Cephalosporin C, sodium salt, (6R-(6alpha,7beta))-isomer | HMDB | Cephalosporin C, monosodium salt | HMDB | Cephalosporin C, monozinc salt | HMDB | Cephalosporin C, potassium salt | HMDB | Cephalosporin C, potassium salt, (6R-(6alpha,7beta(s*)))-isomer | HMDB | Cephalosporin C, zinc salt | HMDB |
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Chemical Formula | C16H21N3O8S |
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Average Molecular Weight | 415.418 |
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Monoisotopic Molecular Weight | 415.104935353 |
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IUPAC Name | (6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxy-1-hydroxypentylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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Traditional Name | cephalosporin C |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O |
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InChI Identifier | InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 |
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InChI Key | HOKIDJSKDBPKTQ-GLXFQSAKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - N-acyl-alpha amino acid or derivatives
- Alpha-amino acid
- D-alpha-amino acid
- Cephem
- Tricarboxylic acid or derivatives
- Meta-thiazine
- Beta-lactam
- Tertiary carboxylic acid amide
- Azetidine
- Amino acid
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Carboximidic acid
- Carboximidic acid derivative
- Azacycle
- Carboxylic acid
- Organoheterocyclic compound
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Thioether
- Hemithioaminal
- Amine
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Primary aliphatic amine
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | Not Available |
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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 | Not Available | 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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Cephalosporin C,1TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3194.6 | Semi standard non polar | 33892256 | Cephalosporin C,1TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 3177.8 | Semi standard non polar | 33892256 | Cephalosporin C,1TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 | 3149.3 | Semi standard non polar | 33892256 | Cephalosporin C,1TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H]2SC1 | 3255.6 | Semi standard non polar | 33892256 | Cephalosporin C,2TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3121.0 | Semi standard non polar | 33892256 | Cephalosporin C,2TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3144.8 | Semi standard non polar | 33892256 | Cephalosporin C,2TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3201.7 | Semi standard non polar | 33892256 | Cephalosporin C,2TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 3065.5 | Semi standard non polar | 33892256 | Cephalosporin C,2TMS,isomer #5 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 3147.5 | Semi standard non polar | 33892256 | Cephalosporin C,2TMS,isomer #6 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H]2SC1 | 3142.9 | Semi standard non polar | 33892256 | Cephalosporin C,2TMS,isomer #7 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1 | 3270.3 | Semi standard non polar | 33892256 | Cephalosporin C,3TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3088.6 | Semi standard non polar | 33892256 | Cephalosporin C,3TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC1 | 3169.2 | Semi standard non polar | 33892256 | Cephalosporin C,3TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3163.5 | Semi standard non polar | 33892256 | Cephalosporin C,3TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3244.2 | Semi standard non polar | 33892256 | Cephalosporin C,3TMS,isomer #5 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC1 | 3099.2 | Semi standard non polar | 33892256 | Cephalosporin C,3TMS,isomer #6 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1 | 3222.6 | Semi standard non polar | 33892256 | Cephalosporin C,3TMS,isomer #7 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1 | 3202.1 | Semi standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3152.4 | Semi standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3147.2 | Standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 4880.2 | Standard polar | 33892256 | Cephalosporin C,4TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3253.7 | Semi standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3202.8 | Standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 4962.0 | Standard polar | 33892256 | Cephalosporin C,4TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3251.9 | Semi standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3214.2 | Standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 4739.2 | Standard polar | 33892256 | Cephalosporin C,4TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1 | 3213.7 | Semi standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1 | 3211.6 | Standard non polar | 33892256 | Cephalosporin C,4TMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1 | 4939.6 | Standard polar | 33892256 | Cephalosporin C,5TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3265.8 | Semi standard non polar | 33892256 | Cephalosporin C,5TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 3224.2 | Standard non polar | 33892256 | Cephalosporin C,5TMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC1 | 4552.7 | Standard polar | 33892256 | Cephalosporin C,1TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3358.9 | Semi standard non polar | 33892256 | Cephalosporin C,1TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3377.8 | Semi standard non polar | 33892256 | Cephalosporin C,1TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 | 3343.8 | Semi standard non polar | 33892256 | Cephalosporin C,1TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC1 | 3416.8 | Semi standard non polar | 33892256 | Cephalosporin C,2TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3526.3 | Semi standard non polar | 33892256 | Cephalosporin C,2TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3524.9 | Semi standard non polar | 33892256 | Cephalosporin C,2TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3568.3 | Semi standard non polar | 33892256 | Cephalosporin C,2TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3495.5 | Semi standard non polar | 33892256 | Cephalosporin C,2TBDMS,isomer #5 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3554.2 | Semi standard non polar | 33892256 | Cephalosporin C,2TBDMS,isomer #6 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC1 | 3561.5 | Semi standard non polar | 33892256 | Cephalosporin C,2TBDMS,isomer #7 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3666.7 | Semi standard non polar | 33892256 | Cephalosporin C,3TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3699.2 | Semi standard non polar | 33892256 | Cephalosporin C,3TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3785.8 | Semi standard non polar | 33892256 | Cephalosporin C,3TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3741.2 | Semi standard non polar | 33892256 | Cephalosporin C,3TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3862.3 | Semi standard non polar | 33892256 | Cephalosporin C,3TBDMS,isomer #5 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3727.0 | Semi standard non polar | 33892256 | Cephalosporin C,3TBDMS,isomer #6 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3841.7 | Semi standard non polar | 33892256 | Cephalosporin C,3TBDMS,isomer #7 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3863.6 | Semi standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3924.7 | Semi standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3791.7 | Standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #1 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4788.3 | Standard polar | 33892256 | Cephalosporin C,4TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4080.2 | Semi standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3843.0 | Standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #2 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4845.3 | Standard polar | 33892256 | Cephalosporin C,4TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4053.1 | Semi standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3892.4 | Standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #3 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4692.0 | Standard polar | 33892256 | Cephalosporin C,4TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4053.9 | Semi standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 3900.9 | Standard non polar | 33892256 | Cephalosporin C,4TBDMS,isomer #4 | CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1 | 4871.2 | 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 - Cephalosporin C GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9328000000-51dcafd0526ede8e8796 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cephalosporin C GC-MS (3 TMS) - 70eV, Positive | splash10-014l-8430397000-0aba7bced0b47e901395 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cephalosporin C 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 - Cephalosporin C 10V, Positive-QTOF | splash10-06di-2197100000-4118be5ec26b8da09d47 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 20V, Positive-QTOF | splash10-06di-2493000000-9bcf4178007a4d4ab3f1 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 40V, Positive-QTOF | splash10-0600-9452000000-4bf4e95dcac42986000c | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 10V, Negative-QTOF | splash10-0002-1924100000-65d25bb2aa874f7ccab5 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 20V, Negative-QTOF | splash10-052g-7894000000-118d3e4d302e76adc5d2 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 40V, Negative-QTOF | splash10-0a4l-9210000000-0b47d4a8a6fca75ca262 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 10V, Positive-QTOF | splash10-014i-0039800000-362ae77551b158e569e4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 20V, Positive-QTOF | splash10-0600-0195100000-6bb609a13a5b22b48df7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 40V, Positive-QTOF | splash10-01xt-4393000000-48a9c94ead3aaa05a603 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 10V, Negative-QTOF | splash10-0a4i-9508100000-058f29f9fc6311afe7fa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 20V, Negative-QTOF | splash10-0btc-9434000000-73ceea30b5df79f56e42 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cephalosporin C 40V, Negative-QTOF | splash10-052f-9021000000-b28156634c6370cb56d0 | 2021-10-12 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | DB03313 |
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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 | Not Available |
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KEGG Compound ID | C00916 |
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BioCyc ID | CSC |
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BiGG ID | Not Available |
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Wikipedia Link | Cephalosporin_C |
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METLIN ID | Not Available |
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PubChem Compound | 65536 |
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PDB ID | Not Available |
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ChEBI ID | 15776 |
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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 | - Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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