Chemical Components in the PDB

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PA8 : Summary

Code

PA8

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H36 O8 P

Formal charge

-1

Molecular weight

423.458 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/p-1/t17-/m1/s1

IUPAC InChI key

XYSBQYUENLDGMI-QGZVFWFLSA-M
PA8

wwPDB Information

Atom count

64 (28 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