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/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

PubChem Compound (CID): 6238
CAS Registry number: 68-96-2
Sigma-Aldrich: H5752_SIGMA
ChEBI: CHEBI:17252
ChemBank: Lopac0_000565
Emory University Molecular Libraries Screening Center: EU-0100565
HSDB: 3343
ZINC: ZINC03875457
ChemIDplus: 000068962
ChemSpider: 6002
BIND: 746
EINECS: 200-699-4
KEGG Compound ID: C01176
Beilstein Handbook Reference: 4-08-00-02189
MMCD: cq_00806
MDL: MFCD00003659

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,