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: C21H30O3

Natural Isotopic Abundance Mass: 330.4611

Mono-Isotopic Molecular Masses:

  • C12N14: 330.2194948293
  • C13N14: 351.2899464231
  • C12N15: 330.2194948293
  • C13N15: 351.2899464231

InChI string: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1

PubChem Compound (CID): 92730
CAS Registry number: 80-75-1
Sigma-Aldrich: H5502_SIGMA
ChEBI: CHEBI:16076
ChemSpider: 83709
EINECS: 201-306-9
ZINC: ZINC03881614
ChemIDplus: 000080751
MLSMR: MLS000028508
MMCD: cq_02218
MDL: MFCD00003652

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,