IJP

3,5-dimethoxy-4-oxidanyl-benzoic acid

Created:	2022-07-06
Last modified:	2023-06-28

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1 entries where IJP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	6

2D diagram of IJP

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Chemical Component Summary
Name	3,5-dimethoxy-4-oxidanyl-benzoic acid
Synonyms	Syringic acid
Systematic Name (OpenEye OEToolkits)	3,5-dimethoxy-4-oxidanyl-benzoic acid
Formula	C₉ H₁₀ O₅
Molecular Weight	198.173
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1O)OC)C(=O)O
Canonical SMILES	CACTVS	3.385	COc1cc(cc(OC)c1O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1O)OC)C(=O)O
InChI	InChI	1.06	InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
InChIKey	InChI	1.06	JMSVCTWVEWCHDZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10742
ChEMBL	CHEMBL1414
ChEBI	CHEBI:68329
CCDC/CSD	XEFFAT, CUKKUR, IPUYEZ, HARJET, UCAYUW, IPUYID, IPUYAV, COSKUT

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.