BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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V-c-CA

V-c-CA synonyms

V-c-CA; 4-methoxy phenyl coumaran diacetate

Wikipedia:

Graphical representations:

V-c-CA image

View large 3D structure

Molecular Formula: C25 H28 O8

Natural Isotopic Abundance Mass: 456.48502

Mono-Isotopic Molecular Masses:

  • C12N14: 456.1784178756
  • C13N14: 481.2622888206
  • C12N15: 456.1784178756
  • C13N15: 481.2622888206

InChI String: InChI=1S/C25H28O8/c1-15(26)31-10-6-7-17-11-19-20(14-32-16(2)27)24(33-25(19)23(12-17)30-5)18-8-9-21(28-3)22(13-18)29-4/h6-9,11-13,20,24H,10,14H2,1-5H3/b7-6+/t20-,24+/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC)OC)C3COC(C)=O

Lignin abbreviation
V-c-CA

PubChem Substance (SID):   111678016
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 221
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