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V55 : Summary
Code
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V55
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One-letter code
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X
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Molecule name
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4-hydroxy-3-methoxybenzaldehyde
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Synonyms
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p-vanillin
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Systematic names
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Formula
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C8 H8 O3
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Formal charge
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0
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Molecular weight
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152.147 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=Cc1cc(OC)c(O)cc1 |
SMILES
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CACTVS |
3.341 |
COc1cc(C=O)ccc1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(ccc1O)C=O |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(C=O)ccc1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(ccc1O)C=O |
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IUPAC InChI | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 |
IUPAC InChI key | MWOOGOJBHIARFG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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19 (11 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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2008-04-29
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Last modified at
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2021-03-01
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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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