Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Z0P : Summary

Code

Z0P

One-letter code

X

Molecule name

(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate
OpenEye OEToolkits 1.7.6 [(2S)-1-hexadecanoyloxy-3-oxidanyl-propan-2-yl] (Z)-octadec-11-enoate

Formula

C37 H70 O5

Formal charge

0

Molecular weight

594.949 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC\C=C/CCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCC=CCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCC
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCC

IUPAC InChI

InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35,38H,3-12,14,16-34H2,1-2H3/b15-13-/t35-/m0/s1

IUPAC InChI key

IIEPDWHEGOSXLD-NMYQGLQJSA-N
Z0P

wwPDB Information

Atom count

112 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned