Chemical Components in the PDB

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2WM : Summary

Code

2WM

One-letter code

X

Molecule name

(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
OpenEye OEToolkits 1.7.6 (1S)-1-[(2S)-1-oxidanyl-3-[(E,1S)-1-oxidanyloctadec-8-enoxy]propan-2-yl]oxyoctadecan-1-ol

Formula

C39 H78 O5

Formal charge

0

Molecular weight

627.034 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(OC(COC(O)CCCCCC/C=C/CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO)CO[CH](O)CCCCCCC=CCCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCC(O)OC(CO)COC(CCCCCCC=CCCCCCCCCC)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO)CO[C@H](O)CCCCCC/C=C/CCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO)CO[C@@H](CCCCCC/C=C/CCCCCCCCC)O

IUPAC InChI

InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1

IUPAC InChI key

IYPOYOCNVQYKRB-UUYGCZLBSA-N
2WM

wwPDB Information

Atom count

122 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-29

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned