Chemical Components in the PDB

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243 : Summary

Code

243

One-letter code

X

Molecule name

(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
OpenEye OEToolkits 1.5.0 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

Formula

C18 H32 O3

Formal charge

0

Molecular weight

296.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC
SMILES CACTVS 3.341 CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(C=CC=CCCCCCCCC(=O)O)O
Canonical SMILES CACTVS 3.341 CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O

IUPAC InChI

InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1

IUPAC InChI key

HNICUWMFWZBIFP-IRQZEAMPSA-N
243

wwPDB Information

Atom count

53 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned