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Lignin_cw_compound_3006 synonyms

Acetic acid3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester


Graphical representations:

lignin_cw_compound_3006 image

View large 3D structure

Molecular Formula: C25 H28 O10

Natural Isotopic Abundance Mass: 488.48382

Mono-Isotopic Molecular Masses:

  • C12N14: 488.1682471198
  • C13N14: 513.2521180648
  • C12N15: 488.1682471198
  • C13N15: 513.2521180648

InChI String: InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1

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

Acetic acid3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester

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 3006
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,