Chemical Components in the PDB

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3WM : Summary

Code

3WM

One-letter code

X

Molecule name

(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
OpenEye OEToolkits 1.7.6 (Z,1R)-1-[(2S)-3-oxidanyl-2-[(E,1S)-1-oxidanyloctadec-8-enoxy]propoxy]octadec-8-en-1-ol

Formula

C39 H76 O5

Formal charge

0

Molecular weight

625.018 Da

SMILES

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

IUPAC InChI

InChI=1S/C39H76O5/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/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1

IUPAC InChI key

OBURSNHVDFVKSA-YKKXEANNSA-N
3WM

wwPDB Information

Atom count

120 (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