Chemical Components in the PDB

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6OC : Summary

Code

6OC

One-letter code

X

Molecule name

(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
OpenEye OEToolkits 1.5.0 (8R,9Z,12Z)-8-hydroxy-6-oxo-octadeca-9,12-dienoic acid

Formula

C18 H30 O4

Formal charge

0

Molecular weight

310.428 Da

SMILES

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

IUPAC InChI

InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1

IUPAC InChI key

MLHUENSFQCPBQH-ZBKJIUGYSA-N
6OC

wwPDB Information

Atom count

52 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned