Chemical Components in the PDB

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PX6 : Summary

Code

PX6

One-letter code

X

Molecule name

1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2,3-bis(hexadecanoyloxy)propyl hydrogen phosphate
OpenEye OEToolkits 1.5.0 [(2R)-2,3-di(hexadecanoyloxy)propyl] hydrogen phosphate

Formula

C35 H68 O8 P

Formal charge

-1

Molecular weight

647.883 Da

SMILES

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

IUPAC InChI

InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-1/t33-/m1/s1

IUPAC InChI key

PORPENFLTBBHSG-MGBGTMOVSA-M
PX6

wwPDB Information

Atom count

112 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned