Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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H-c-G synonyms



Graphical representations:

H-c-G image

View large 3D structure

Molecular Formula: C21 H22 O6

Natural Isotopic Abundance Mass: 370.39578

Mono-Isotopic Molecular Masses:

  • C12N14: 370.1416384388
  • C13N14: 391.2120900326
  • C12N15: 370.1416384388
  • C13N15: 391.2120900326

InChI String: InChI=1/C30H34O9/c1-18-8-11-24(26(14-18)33-5)38-29(17-36-20(3)31)30(39-25-12-9-19(2)15-27(25)34-6)22-10-13-23(37-21(4)32)28(16-22)35-7/h8-16,29-30H,17H2,1-7H3

Canonical and Isomeric SMILES: CC1=CC(=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C)C=C3)OC)OC

Lignin abbreviation

PubChem Substance (SID):   111678030
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 239
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,