Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Lignin_cw_compound_3007 synonyms

Acetic acid 3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester


Graphical representations:

lignin_cw_compound_3007 image

View large 3D structure

Molecular Formula: C26 H28 O10

Natural Isotopic Abundance Mass: 500.49452

Mono-Isotopic Molecular Masses:

  • C12N14: 500.1682471198
  • C13N14: 526.2554729026
  • C12N15: 500.1682471198
  • C13N15: 526.2554729026

InChI String: InChI=1/C26H28O10/c1-15(13-27)34-22-10-8-20(12-25(22)32-6)26(36-18(4)30)21(14-33-16(2)28)19-7-9-23(35-17(3)29)24(11-19)31-5/h7-13,21,26H,1,14H2,2-6H3

Canonical and Isomeric SMILES: C=C(C=O)OC1=C(C=C(C=C1)C(C(COC(C)=O)C2=CC(=C(C=C2)OC(C)=O)OC)OC(C)=O)OC

Acetic acid 3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester

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 3007
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,