KQT

Summary

Name:	Berberine
Formula:	C28 H27 N2 O4
Formal charge:	1
Formula weight:	455.525 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H27N2O4/c1-31-24-7-6-20-21(5-3-4-18-8-11-29-12-9-18)27-22-15-26-25(33-17-34-26)14-19(22)10-13-30(27)16-23(20)28(24)32-2/h6-9,11-12,14-16H,3-5,10,13,17H2,1-2H3/q+1
InChIKey	InChI	1.03	QVKHJFYKHMGTFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
SMILES	CACTVS	3.385	COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1OC)c[n+]3c(c2CCCc4ccncc4)-c5cc6c(cc5CC3)OCO6
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1OC)c[n+]3c(c2CCCc4ccncc4)-c5cc6c(cc5CC3)OCO6