Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_240 synonyms



Graphical representations:

lignin_cw_compound_240 image

View large 3D structure

Molecular Formula: C18 H22 O9

Natural Isotopic Abundance Mass: 382.36188

Mono-Isotopic Molecular Masses:

  • C12N14: 382.1263823051
  • C13N14: 400.1867693855
  • C12N15: 382.1263823051
  • C13N15: 400.1867693855

InChI String: InChI=1S/C18H22O9/c1-10(19)24-9-17(26-12(3)21)18(27-13(4)22)14-6-7-15(25-11(2)20)16(8-14)23-5/h6-8,17-18H,9H2,1-5H3/t17-,18+/m1/s1

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

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 240
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,