Showing Metabocard for 6-aminopenicillanate (BASm0003019)
| Common Name | 6-aminopenicillanate |
|---|---|
| Description | 6-Aminopenicillanic acid is a metabolite of penicillin v; penicillin g. |
| Structure | |
| Molecular Formula | C8H12N2O3S |
| Average Mass | 216.25700 |
| Monoisotopic Mass | 216.05686 |
| IUPAC Name | (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| Traditional Name | Penin |
| CAS Registry Number | Not Available |
| SMILES | CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-] |
| InChI Identifier | 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 |
| InChI Key | NGHVIOIJCVXTGV-ALEPSDHESA-N |
| CHEBI ID | CHEBI:57869 |
| HMDB ID | HMDB0060618 |
| State | Not Available |
| Water Solubility | 5.55e+01 g/l |
| logP | -0.24 |
| logS | -0.59 |
| pKa (Strongest Acidic) | 3.42 |
| pKa (Strongest Basic) | 7.40 |
| Hydrogen Acceptor Count | 4 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 83.63 Ų |
| Rotatable Bond Count | 1 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 50.36 m³·mol⁻¹ |
| Polarizability | 20.70 |