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_32 image

View large 3D structure

Molecular Formula: C25 H30 O9

Natural Isotopic Abundance Mass: 474.5003

Mono-Isotopic Molecular Masses:

  • C12N14: 474.1889825619
  • C13N14: 499.2728535069
  • C12N15: 474.1889825619
  • C13N15: 499.2728535069

InChI String: InChI=1S/C25H30O9/c1-15(32-17(3)27)19-7-10-21(11-8-19)34-24(14-31-16(2)26)25(33-18(4)28)20-9-12-22(29-5)23(13-20)30-6/h7-13,15,24-25H,14H2,1-6H3/t15-,24+,25+/m1/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(C)=O

1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-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 32
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,