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_33 image

View large 3D structure

Molecular Formula: C26 H32 O10

Natural Isotopic Abundance Mass: 504.52628

Mono-Isotopic Molecular Masses:

  • C12N14: 504.1995472482
  • C13N14: 530.286773031
  • C12N15: 504.1995472482
  • C13N15: 530.286773031

InChI String: InChI=1S/C26H32O10/c1-15(34-17(3)28)19-8-11-22(24(12-19)32-7)36-25(14-33-16(2)27)26(35-18(4)29)20-9-10-21(30-5)23(13-20)31-6/h8-13,15,25-26H,14H2,1-7H3/t15-,25-,26-/m0/s1

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

1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-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 33
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,