Chemical Components in the PDB

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L9Q : Summary

Code

L9Q

One-letter code

X

Molecule name

(1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate

Synonyms

1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (21S,24S)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosan-21-yl (9Z)-octadec-9-enoate
OpenEye OEToolkits 1.7.0 [(2S)-3-[2-azanylethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] octadecanoate

Formula

C41 H80 N O8 P

Formal charge

0

Molecular weight

746.05 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC

IUPAC InChI

InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m0/s1

IUPAC InChI key

JQKOHRZNEOQNJE-VYCVAHKRSA-N
L9Q

wwPDB Information

Atom count

131 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned