Lignin_cw_compound_77

Lignin_cw_compound_77 bmse010238 - Data

Lignin_cw_compound_77 synonyms

3-(4-Acetoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester

Graphical representations:

View large 3D structure

Molecular Formula: C32 H32 O11

Natural Isotopic Abundance Mass: 592.58988

Mono-Isotopic Molecular Masses:

C12N14: 592.1944618703
C13N14: 624.3018166799
C12N15: 592.1944618703
C13N15: 624.3018166799

InChI String: InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+

Canonical and Isomeric SMILES: CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C=CC2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC

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 77
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