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-b-H5t synonyms



Graphical representations:

H-b-H5t image

View large 3D structure

Molecular Formula: C16 H18 O4

Natural Isotopic Abundance Mass: 274.31172

Mono-Isotopic Molecular Masses:

  • C12N14: 274.1205090662
  • C13N14: 290.174186471
  • C12N15: 274.1205090662
  • C13N15: 290.174186471

InChI String: InChI=1S/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3/t15-,16-/m0/s1

Canonical and Isomeric SMILES: CC1=CC=C(C=C1)OC(CO)C(C2=CC=C(C=C2)O)O

Lignin abbreviation

PubChem Substance (SID):   111678036
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 269 271
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,