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DHC : Summary
Code
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DHC
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One-letter code
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X
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Molecule name
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CAFFEIC ACID
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Synonyms
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3,4-DIHYDROXYCINNAMIC ACID
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Systematic names
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Formula
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C9 H8 O4
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Formal charge
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0
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Molecular weight
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180.157 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(O)c(O)cc1 |
SMILES
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CACTVS |
3.341 |
OC(=O)C=Cc1ccc(O)c(O)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1C=CC(=O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)\C=C\c1ccc(O)c(O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1\C=C\C(=O)O)O)O |
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IUPAC InChI | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ |
IUPAC InChI key | QAIPRVGONGVQAS-DUXPYHPUSA-N |
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wwPDB Information |
Atom count
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21 (13 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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2002-01-09
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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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