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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: C38 H46 O13
Natural Isotopic Abundance Mass: 710.76404
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C38H46O13/c1-10-12-26-13-15-31(32(17-26)43-7)50-35-20-28(29(11-2)47-23(4)40)19-34(45-9)38(35)51-36(21-46-22(3)39)37(49-25(6)42)27-14-16-30(48-24(5)41)33(18-27)44-8/h13-20,29,36-37H,10-12,21H2,1-9H3
Canonical and Isomeric SMILES: C(C(C(C1=C(C(=C(C(=C1[H])[H])OC2=C(C(=C(C(=C2OC(C(OC(C([H])([H])[H])=O)([H])[H])(C(C3=C(C(=C(C(=C3[H])[H])OC(C([H])([H])[H])=O)OC([H])([H])[H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])C(C(C([H])([H])[H])([H])[H])(OC(C([H])([H])[H])=O)[H])[H])OC([H])([H])[H])[H])([H])[H])([H])[H])([H])([H])[H]
Beilstein
beta-O-4, 5-O-4 trimer
Reference 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