bmse010108 G-b-S-c-CA at BMRB

G-b-S-c-CA
bmse010108 - data

G-b-S-c-CA

Molecular Formula: C31 H36 O11
Natural Isotopic Abundance Mass: 584.61094
Mono-Isotopic Molecular Masses: C12N14: 584.2257619987; C13N14: 615.3297619705; C12N15: 584.2257619987; C13N15: 615.3297619705

G-b-S-c-CA

InCHi String:
InChI=1/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+

Canonical and Isomeric SMILES:
COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C4C(CO)C3=C(C(=CC(=C3)C=CCO)OC)O4)OC)O)O

Lignin abbreviation
G-b-S-c-CA

PubChem Substance (SID):   111677990
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 181
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.