Chemical Components in the PDB

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HGP : Summary

Code

HGP

One-letter code

X

Molecule name

(1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHONYL CHOLINE

Systematic names

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

Formula

C38 H77 N O8 P

Formal charge

1

Molecular weight

706.994 Da

SMILES

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

IUPAC InChI

InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/p+1/t36-/m1/s1

IUPAC InChI key

UIXXHROAQSBBOV-PSXMRANNSA-O
HGP

wwPDB Information

Atom count

125 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned