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:

lignin_cw_compound_137 image

View large 3D structure

Molecular Formula: C26 H30 O10

Natural Isotopic Abundance Mass: 502.5104

Mono-Isotopic Molecular Masses:

  • C12N14: 502.183897184
  • C13N14: 528.2711229668
  • C12N15: 502.183897184
  • C13N15: 528.2711229668

InChI String: InChI=1S/C26H30O10/c1-15(33-17(3)28)20-7-10-22(11-8-20)36-25(14-32-16(2)27)26(35-19(5)30)21-9-12-23(34-18(4)29)24(13-21)31-6/h7-13,15,25-26H,14H2,1-6H3/t15-,25+,26+/m1/s1

Canonical and Isomeric SMILES: CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC(C)=O

1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)phenoxy] propane

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 137
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,