Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C9H8O2

Natural Isotopic Abundance Mass: 148.15862

Mono-Isotopic Molecular Masses:

  • C12N14: 148.052429501
  • C13N14: 157.0826230412
  • C12N15: 148.052429501
  • C13N15: 157.0826230412

InChI string: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2

PubChem Compound (CID): 78092
CAS Registry number: 4385-35-7
Sigma-Aldrich: 359351_ALDRICH
ChemIDplus: 004385357
ChemSpider: 70470
EINECS: 224-493-9
DTP/NCI: 160530
NIST: 3237810717
ZINC: ZINC01530894
UM-BBD: c0403
KEGG Compound ID: C07728
ChemDB: 5575757
MMCD: cq_04659
MDL: MFCD0003005

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,