Chemical Components in the PDB

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13S : Summary

Code

13S

One-letter code

X

Molecule name

13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID

Systematic names

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

Formula

C18 H32 O4

Formal charge

0

Molecular weight

312.444 Da

SMILES

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

IUPAC InChI

InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1

IUPAC InChI key

JDSRHVWSAMTSSN-IRQZEAMPSA-N
13S

wwPDB Information

Atom count

54 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned