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ODD : Summary
Code
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ODD
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One-letter code
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X
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Molecule name
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(10E,12Z)-OCTADECA-10,12-DIENOIC ACID
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Systematic names
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Formula
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C18 H32 O2
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Formal charge
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0
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Molecular weight
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280.445 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)CCCCCCCC\C=C\C=C/CCCCC |
SMILES
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CACTVS |
3.341 |
CCCCCC=CC=CCCCCCCCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCC=CC=CCCCCCCCCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCCCC\C=C/C=C/CCCCCCCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCC\C=C/C=C/CCCCCCCCC(=O)O |
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IUPAC InChI | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ |
IUPAC InChI key | GKJZMAHZJGSBKD-NMMTYZSQSA-N |
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wwPDB Information |
Atom count
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52 (20 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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2005-10-24
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Last modified at
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2020-06-17
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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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