Chemical Components in the PDB

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X41 : Summary

Code

X41

One-letter code

X

Molecule name

1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-(tetradecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl hydrogen phosphate
OpenEye OEToolkits 1.5.0 [(2R)-2-tetradecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxy-propyl] hydrogen phosphate

Formula

C31 H58 O8 P

Formal charge

-1

Molecular weight

589.761 Da

SMILES

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

IUPAC InChI

InChI=1S/C31H59O8P/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/h9,11,29H,3-8,10,12-28H2,1-2H3,(H2,34,35,36)/p-1/b11-9-/t29-/m1/s1

IUPAC InChI key

GVANAVLIALOKCA-HQGHLRICSA-M
X41

wwPDB Information

Atom count

98 (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