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OCE : Summary
Code
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OCE
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One-letter code
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X
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Molecule name
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octanedioic acid
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Systematic names
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Formula
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C8 H14 O4
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Formal charge
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0
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Molecular weight
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174.194 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)CCCCCCC(=O)O |
SMILES
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CACTVS |
3.370 |
OC(=O)CCCCCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C(CCCC(=O)O)CCC(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)CCCCCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C(CCCC(=O)O)CCC(=O)O |
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IUPAC InChI | InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) |
IUPAC InChI key | TYFQFVWCELRYAO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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26 (12 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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2010-05-26
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Last modified at
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2023-11-03
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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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