Chemical Components in the PDB

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LIO : Summary

Code

LIO

One-letter code

X

Molecule name

[1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R,7R)-7-(decanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatetracosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.0 2-[[(2R)-2-decanoyloxy-3-pentadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C33 H67 N O8 P

Formal charge

1

Molecular weight

636.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

IUPAC InChI

InChI=1S/C33H66NO8P/c1-6-8-10-12-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34(3,4)5)42-33(36)26-24-22-19-13-11-9-7-2/h31H,6-30H2,1-5H3/p+1/t31-/m1/s1

IUPAC InChI key

YAOVLDDMIGILIT-WJOKGBTCSA-O
LIO

wwPDB Information

Atom count

110 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned