Chemical Components in the PDB

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E2V : Summary

Code

E2V

One-letter code

X

Molecule name

(2R)-2-(hexadecanoyloxy)propyl nonadecanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(hexadecanoyloxy)propyl nonadecanoate
OpenEye OEToolkits 2.0.6 [(2~{R})-2-hexadecanoyloxypropyl] nonadecanoate

Formula

C38 H74 O4

Formal charge

0

Molecular weight

594.992 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)C)CCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-37(39)41-35-36(3)42-38(40)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3/t36-/m1/s1

IUPAC InChI key

AZEJVFRTMDKJQJ-PSXMRANNSA-N
E2V

wwPDB Information

Atom count

116 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-29

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned