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_140 image

View large 3D structure

Molecular Formula: C27 H32 O11

Natural Isotopic Abundance Mass: 532.53638

Mono-Isotopic Molecular Masses:

  • C12N14: 532.1944618703
  • C13N14: 559.2850424909
  • C12N15: 532.1944618703
  • C13N15: 559.2850424909

InChI String: InChI=1S/C27H32O11/c1-15(35-17(3)29)20-8-10-23(24(12-20)32-6)38-26(14-34-16(2)28)27(37-19(5)31)21-9-11-22(36-18(4)30)25(13-21)33-7/h8-13,15,26-27H,14H2,1-7H3/t15-,26-,27-/m0/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)OC(C)=O

1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] 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 140
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,