Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TMY : Summary

Code

TMY

One-letter code

X

Molecule name

ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
OpenEye OEToolkits 1.7.6 ethyl 2-(2,3,4-trimethoxy-6-octanoyl-phenyl)ethanoate

Formula

C21 H32 O6

Formal charge

0

Molecular weight

380.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCCC
SMILES CACTVS 3.370 CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC
Canonical SMILES CACTVS 3.370 CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC

IUPAC InChI

InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3

IUPAC InChI key

WCYMJQXRLIDSAQ-UHFFFAOYSA-N
TMY

wwPDB Information

Atom count

59 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-28

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned