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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110369 |
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Identification |
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| Name: |
6-aminopenicillanate |
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| Description: | Zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3. |
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Structure |
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| Synonyms: | |
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Chemical Formula: |
C8H12N2O3S
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| Average Molecular Weight: |
216.25 |
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| Monoisotopic Molecular
Weight: |
217.064687984 |
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| InChI Key: |
NGHVIOIJCVXTGV-ALEPSDHESA-N |
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| InChI: |
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | 6-azaniumyl-2,2-dimethylpenam-3α-carboxylate |
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Traditional IUPAC Name: |
penin |
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| SMILES: | CC1(C)(S[CH]2(C([N+])C(=O)N(C(C([O-])=O)1)2)) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities 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 |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic acids and derivatives |
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| Sub Class | Carboxylic acids and derivatives |
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Direct Parent |
Dipeptides |
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| Alternative Parents |
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| Substituents |
- Alpha-dipeptide
- Alpha-amino acid or derivatives
- Penam
- Beta-lactam
- Tertiary carboxylic acid amide
- Thiazolidine
- Amino acid or derivatives
- Azetidine
- Amino acid
- Carboxamide group
- Lactam
- Carboxylic acid
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Dialkylthioether
- Hemithioaminal
- Thioether
- Amine
- Primary aliphatic amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Primary amine
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework |
Aliphatic heteropolycyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | 0 |
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Melting point: |
Not Available |
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| Experimental 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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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
Not Available |
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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