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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Vanillin-a-G-b-CA

Vanillin-a-G-b-CA synonyms

Vanillin-a-G-b-CA

Wikipedia:

Graphical representations:

Vanillin-a-G-b-CA image

View large 3D structure

Molecular Formula: C34 H36 O12

Natural Isotopic Abundance Mass: 636.64244

Mono-Isotopic Molecular Masses:

  • C12N14: 636.2206766208
  • C13N14: 670.334741106
  • C12N15: 636.2206766208
  • C13N15: 670.334741106

InChI String: InChI=1S/C34H36O12/c1-21(36)42-15-7-8-24-9-12-28(30(16-24)39-4)45-33(20-43-22(2)37)34(46-29-13-10-25(19-35)17-31(29)40-5)26-11-14-27(44-23(3)38)32(18-26)41-6/h7-14,16-19,33-34H,15,20H2,1-6H3/b8-7+/t33-,34+/m0/s1

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

Beilstein
Vanillin-a-G-b-CA

PubChem Substance (SID):   111678032
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 258
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, https://www.nature.com/articles/sdata201773