Chemical Components in the PDB

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1EM : Summary

Code

1EM

One-letter code

X

Molecule name

(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl tetradecanoate
OpenEye OEToolkits 1.5.0 [(2S)-1-hydroxy-3-nonanoyloxy-propan-2-yl] tetradecanoate

Formula

C26 H50 O5

Formal charge

0

Molecular weight

442.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC

IUPAC InChI

InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1

IUPAC InChI key

IHUWMVGHYXVIRN-DEOSSOPVSA-N
1EM

wwPDB Information

Atom count

81 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned