Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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6-aminopenicillanic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C8H12N2O3S

Natural Isotopic Abundance Mass: 216.25748

Mono-Isotopic Molecular Masses:

  • C12N14: 216.0568629519
  • C13N14: 224.0837016543
  • C12N15: 218.0509327383
  • C13N15: 226.0777714407

InChI string: 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

PubChem Compound (CID): 11082
CAS Registry number: 1203-85-6 551-16-6
ChemIDplus: 000551166
ChEBI: CHEBI:16705
ChemSpider: 10611
DiscoveryGate: 11082
EINECS: 208-993-4
KEGG Compound ID: C02954
NMRShiftDB: 10022987
Sigma-Aldrich: 09070_FLUKA
PDB Compound ID: X1E

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,