JBR

4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid

Created: 2021-05-12
Last modified:  2022-01-19

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count48
Aromatic Bond Count22
2D diagram of JBR
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Chemical Component Summary

Name4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
FormulaC23 H16 O6
Molecular Weight388.37
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O
InChIInChI1.03 InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
InChIKeyInChI1.03 WLJNZVDCPSBLRP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL177880
PubChem 54742459, 20483198, 8546
ChEMBL CHEMBL177880
ChEBI CHEBI:50186
CCDC/CSD DEGDAV, DEGDAV01, TAPFIB, MOXRUN, SIQCIF
COD 4511029, 7202983, 2208300, 7205647