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Lignin_cw_compound_2075 synonyms

gamma-p-coumaroylated syringylglycerol-beta04-guaiacol ether (Ac'd)


Graphical representations:

lignin_cw_compound_2075 image

View large 3D structure

Molecular Formula: C33 H34 O12

Natural Isotopic Abundance Mass: 622.61586

Mono-Isotopic Molecular Masses:

  • C12N14: 622.2050265566
  • C13N14: 655.315736204
  • C12N15: 622.2050265566
  • C13N15: 655.315736204

InChI String: InChI=1S/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32-/m1/s1

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C=CC(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC

gamma-p-coumaroylated syringylglycerol-beta04-guaiacol ether (Ac'd)

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 2075
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,