Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Isotaxiresinol synonyms



Graphical representations:

Isotaxiresinol image

View large 3D structure

Molecular Formula: C29 H32 O11

Natural Isotopic Abundance Mass: 556.55778

Mono-Isotopic Molecular Masses:

  • C12N14: 556.1944618703
  • C13N14: 585.2917521665
  • C12N15: 556.1944618703
  • C13N15: 585.2917521665

InChI String: InChI=1S/C29H32O11/c1-15(30)36-13-22-9-21-11-26(35-6)28(40-19(5)34)12-23(21)29(24(22)14-37-16(2)31)20-7-8-25(38-17(3)32)27(10-20)39-18(4)33/h7-8,10-12,22,24,29H,9,13-14H2,1-6H3/t22-,24-,29-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OC[C@@H]3CC1=CC(=C(C=C1[C@H](C2=CC(=C(C=C2)OC(C)=O)OC(C)=O)[C@H]3COC(C)=O)OC(C)=O)OC


PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 2069
Miscellaneous Databases and IDs:   n/a

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,