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SXX : Summary
Code
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SXX
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One-letter code
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X
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Molecule name
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SINAPINATE
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Systematic names
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Formula
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C11 H12 O5
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Formal charge
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0
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Molecular weight
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224.21 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)\C=C\c1cc(OC)c(O)c(OC)c1 |
SMILES
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CACTVS |
3.341 |
COc1cc(C=CC(O)=O)cc(OC)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1O)OC)C=CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(\C=C\C(O)=O)cc(OC)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1O)OC)\C=C\C(=O)O |
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IUPAC InChI | InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ |
IUPAC InChI key | PCMORTLOPMLEFB-ONEGZZNKSA-N |
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wwPDB Information |
Atom count
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28 (16 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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2004-10-30
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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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