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Biological Magnetic Resonance Data Bank


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Lignin_cw_compound_2081

Lignin_cw_compound_2081 bmse010329 - Data

Lignin_cw_compound_2081 synonyms

Unnamed

Wikipedia:

Graphical representations:

lignin_cw_compound_2081 image

View large 3D structure

Molecular Formula: C32 H32 O12

Natural Isotopic Abundance Mass: 608.58928

Mono-Isotopic Molecular Masses:

  • C12N14: 608.1893764924
  • C13N14: 640.296731302
  • C12N15: 608.1893764924
  • C13N15: 640.296731302

InChI String: InChI=1S/C32H32O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28H,18H2,1-6H3/b15-12+/t28-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC3=C(C=CC=C3OC)OC

Beilstein
To be defined

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 2081
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