bmse010059 Syringin acetate at BMRB

Syringin acetate

Syringin acetate; 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy phenyl-B-D-glucopyranoside penta acetate

Molecular Formula: C27 H34 O14
Natural Isotopic Abundance Mass: 582.55046
Mono-Isotopic Molecular Masses: C12N14: 582.1948558008; C13N14: 609.2854364214; C12N15: 582.1948558008; C13N15: 609.2854364214

Syringin acetate

InCHi String:
InChI=1/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1

Canonical and Isomeric SMILES:
CC(=O)OCC=CC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC

Beilstein
Syringin acetate

PubChem Substance (SID):   111677952
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 121
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.