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- ChemComp-243: (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 243
NameName: (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

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Chemical information

Composition
Formula: C18H32O3 / Number of atoms: 53 / Formula weight: 296.445 / Formal charge: 0
Others

2rco
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 243 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RCO
History
Create componentJul 17, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC
CACTVS 3.341CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03HNICUWMFWZBIFP-IRQZEAMPSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-2rch:
Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) Complexed with 13(S)-HOD at 1.85 A Resolution

PDB-2vst:
hPPARgamma Ligand binding domain in complex with 13-(S)-HODE

PDB-3dsj:
Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase Variant (F137L) (At-AOS(F137L), cytochrome P450 74A, CYP74A) Complexed with 13(S)-HOD at 1.60 A Resolution

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