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- ChemComp-T24: (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: T24
NameName: (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

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Chemical information

Composition
Formula: C18H30O3 / Number of atoms: 51 / Formula weight: 294.429 / Formal charge: 0
Others

2rcg
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T24 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RCG
History
Create componentOct 5, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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)C\C=C/CC
CACTVS 3.341CCC=CC[CH](O)C=CC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC(C=CC=CCCCCCCCC(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03KLLGGGQNRTVBSU-FQSPHKRJSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3dsi:
Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) Complexed with 13(S)-HOT at 1.60 A resolution

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