bmse010148 V-c-CA at BMRB

V-c-CA
bmse010148 - data

V-c-CA

V-c-CA; 4-methoxy phenyl coumaran diacetate

Molecular Formula: C25 H28 O8
Natural Isotopic Abundance Mass: 456.48502
Mono-Isotopic Molecular Masses: C12N14: 456.1784178756; C13N14: 481.2622888206; C12N15: 456.1784178756; C13N15: 481.2622888206

V-c-CA

InCHi String:
InChI=1/C25H28O8/c1-15(26)31-10-6-7-17-11-19-20(14-32-16(2)27)24(33-25(19)23(12-17)30-5)18-8-9-21(28-3)22(13-18)29-4/h6-9,11-13,20,24H,10,14H2,1-5H3/b7-6+

Canonical and Isomeric SMILES:
CC(=O)OCC=CC1=CC3=C(C(=C1)OC)OC(C2=CC(=C(C=C2)OC)OC)C3COC(C)=O

Lignin abbreviation
V-c-CA

PubChem Substance (SID):   111678016
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 221
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.