JRO

6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one

Created:	2011-09-09
Last modified:	2011-09-09

Find Related PDB Entry
1 entries where JRO is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of JRO

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one
Systematic Name (OpenEye OEToolkits)	3-methyl-6,7,9-tris(oxidanyl)benzo[g]isochromen-1-one
Formula	C₁₄ H₁₀ O₅
Molecular Weight	258.226
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3OC(=Cc2c3cc1c(O)cc(O)c(O)c1c2)C
SMILES	CACTVS	3.370	CC1=Cc2cc3c(O)c(O)cc(O)c3cc2C(=O)O1
SMILES	OpenEye OEToolkits	1.7.2	CC1=Cc2cc3c(cc2C(=O)O1)c(cc(c3O)O)O
Canonical SMILES	CACTVS	3.370	CC1=Cc2cc3c(O)c(O)cc(O)c3cc2C(=O)O1
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC1=Cc2cc3c(cc2C(=O)O1)c(cc(c3O)O)O
InChI	InChI	1.03	InChI=1S/C14H10O5/c1-6-2-7-3-10-9(4-8(7)14(18)19-6)11(15)5-12(16)13(10)17/h2-5,15-17H,1H3
InChIKey	InChI	1.03	JSPFABGVYLULRJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	56928043

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.