Chemical Components in the PDB

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T24 : Summary

Code

T24

One-letter code

X

Molecule name

(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
OpenEye OEToolkits 1.5.0 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

Formula

C18 H30 O3

Formal charge

0

Molecular weight

294.429 Da

SMILES

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

IUPAC InChI

InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1

IUPAC InChI key

KLLGGGQNRTVBSU-FQSPHKRJSA-N
T24

wwPDB Information

Atom count

51 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned