Biological Magnetic Resonance Data Bank

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Lignin_cw_compound_263 synonyms



Graphical representations:

lignin_cw_compound_263 image

View large 3D structure

Molecular Formula: C38 H42 O14

Natural Isotopic Abundance Mass: 722.73168

Mono-Isotopic Molecular Masses:

  • C12N14: 722.2574560576
  • C13N14: 760.384939894
  • C12N15: 722.2574560576
  • C13N15: 760.384939894

InChI String: InChI=1S/C38H42O14/c1-20(39)46-19-35(38(51-23(4)42)26-10-12-30(50-22(3)41)33(16-26)44-6)52-31-13-9-25(15-34(31)45-7)37-28-18-47-36(27(28)17-48-37)24-8-11-29(49-21(2)40)32(14-24)43-5/h8-16,27-28,35-38H,17-19H2,1-7H3/t27-,28-,35+,36-,37-,38+/m1/s1

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2)C5C4COC(C3=CC(=C(C=C3)OC(C)=O)OC)C4CO5)OC

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 263
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,