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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Molecular Formula: C27 H30 O8
Natural Isotopic Abundance Mass: 482.5223
Mono-Isotopic Molecular Masses:
InChI String: InChI=1/C27H30O8/c1-5-33-27(29)26(35-21-14-10-9-13-20(21)30-2)24(28)19-15-22(31-3)25(23(16-19)32-4)34-17-18-11-7-6-8-12-18/h6-16,24,26,28H,5,17H2,1-4H3
Canonical and Isomeric SMILES: CCOC(C(C(C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC)O)OC3=CC=CC=C3OC)=O
PubChem Substance (SID): n/aReference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773