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_3013 image

View large 3D structure

Molecular Formula: C39 H44 O16

Natural Isotopic Abundance Mass: 768.75706

Mono-Isotopic Molecular Masses:

  • C12N14: 768.262935366
  • C13N14: 807.3937740402
  • C12N15: 768.262935366
  • C13N15: 807.3937740402

InChI String: InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3/t30-,37-,38+,39-/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C1=CC(=C(C=C1)OC(C)=O)OC)C(C2=CC(=C(C=C2)OC(COC(C)=O)C(C3=CC(=C(C=C3)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O

Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-{4-[1,3-diacetoxy-2-(4-acetoxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy} 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 3013
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,