Chemical Components in the PDB

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XP4 : Summary

Code

XP4

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C31 H60 O8 P

Formal charge

-1

Molecular weight

591.777 Da

SMILES

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

IUPAC InChI

InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-1/t29-/m1/s1

IUPAC InChI key

OZSITQMWYBNPMW-GDLZYMKVSA-M
XP4

wwPDB Information

Atom count

100 (40 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