Chemical Components in the PDB

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D21 : Summary

Code

D21

One-letter code

X

Molecule name

(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
OpenEye OEToolkits 2.0.6 [(2~{R})-1-hexadecanoyloxy-3-phosphonooxy-propan-2-yl] octadec-9-enoate

Formula

C37 H71 O8 P

Formal charge

0

Molecular weight

674.929 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC

IUPAC InChI

InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1

IUPAC InChI key

OPVZUEPSMJNLOM-PGUFJCEWSA-N
D21

wwPDB Information

Atom count

117 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-16

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned