Chemical Components in the PDB

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UBL : Summary

Code

UBL

One-letter code

X

Molecule name

[(2R)-2-oxidanyl-3-phosphonooxy-propyl] (Z)-octadec-9-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

Formula

C21 H41 O7 P

Formal charge

0

Molecular weight

436.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1

IUPAC InChI key

WRGQSWVCFNIUNZ-GDCKJWNLSA-N
UBL

wwPDB Information

Atom count

70 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-25

Last modified at

2023-10-27

Status

Released

Obsoleted

Not Assigned