bmse010341 lignin_cw_compound

lignin_cw_compound_3016
bmse010341 - data

lignin_cw_compound_3016

Acetic acid 4-(4-acetoxy-3-methoxyphenyl)-7-methoxy- 1-oxo-1,3,3a,4,9,9a-hexahydroanphtho[2,3-c]furan-6-yl ester

Molecular Formula: C24 H24 O8
Natural Isotopic Abundance Mass: 440.44256
Mono-Isotopic Molecular Masses: C12N14: 440.1471177472; C13N14: 464.2276338544; C12N15: 440.1471177472; C13N15: 464.2276338544

lignin_cw_compound_3016

InCHi String:
InChI=1/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3

Canonical and Isomeric SMILES:
CC(=O)OC1=C(C=C(C=C1)C3C2=CC(=C(C=C2CC4C3COC4=O)OC)OC(C)=O)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 3016
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.