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Lignin_cw_compound_2022 synonyms

Guaiacylglycerol-A,B-bis coniferyl ether acetate


Graphical representations:

lignin_cw_compound_2022 image

View large 3D structure

Molecular Formula: C38 H42 O13

Natural Isotopic Abundance Mass: 706.73228

Mono-Isotopic Molecular Masses:

  • C12N14: 706.2625414355
  • C13N14: 744.3900252719
  • C12N15: 706.2625414355
  • C13N15: 744.3900252719

InChI String: InChI=1S/C38H42O13/c1-24(39)46-18-8-10-28-12-15-32(34(20-28)43-5)50-37(23-48-26(3)41)38(30-14-17-31(49-27(4)42)36(22-30)45-7)51-33-16-13-29(21-35(33)44-6)11-9-19-47-25(2)40/h8-17,20-22,37-38H,18-19,23H2,1-7H3/b10-8+,11-9+/t37-,38+/m0/s1

Canonical and Isomeric SMILES: CC(=O)OCC=CC1=CC(=C(C=C1)O[C@@H](COC(C)=O)[C@@H](C2=CC(=C(C=C2)OC(C)=O)OC)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC

Guaiacylglycerol-A,B-bis coniferyl ether acetate

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 2022
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,