Chemical Components in the PDB

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08O : Summary

Code

08O

One-letter code

X

Molecule name

(Z)-docos-13-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (~{Z})-docos-13-enoic acid

Formula

C22 H42 O2

Formal charge

0

Molecular weight

338.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCC=CCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

IUPAC InChI key

DPUOLQHDNGRHBS-KTKRTIGZSA-N
08O

wwPDB Information

Atom count

66 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-19

Last modified at

2023-01-20

Status

Released

Obsoleted

Not Assigned