Chemical Components in the PDB

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EL6 : Summary

Code

EL6

One-letter code

X

Molecule name

[(2S)-2-octadecanoyloxypropyl] octadecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-2-octadecanoyloxypropyl] octadecanoate

Formula

C39 H76 O4

Formal charge

0

Molecular weight

609.018 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)42-36-37(3)43-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1

IUPAC InChI key

JEMDXOYRWHZUCG-QNGWXLTQSA-N
EL6

wwPDB Information

Atom count

119 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-10

Last modified at

2020-10-30

Status

Released

Obsoleted

Not Assigned