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243 : Summary
Code
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243
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One-letter code
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X
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Molecule name
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(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
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Systematic names
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Formula
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C18 H32 O3
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Formal charge
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0
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Molecular weight
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296.445 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC |
SMILES
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CACTVS |
3.341 |
CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCC(C=CC=CCCCCCCCC(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | HNICUWMFWZBIFP-IRQZEAMPSA-N |
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wwPDB Information |
Atom count
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53 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-07-17
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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