Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000109289)
2-amino-4-({1-[(carboxymethyl)-c-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-c-hydroxycarbonimidoyl)butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 12,16-dimethoxy-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15,17,19-hexaen-14-one. It is generated by Glutathione S-transferase P (P09211) enzyme via a gsh-conjugation-of-epoxide reaction. This gsh-conjugation-of-epoxide occurs in humans.
MOL for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D MOL for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D SDF for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D-SDF for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
PDB for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D PDB for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
SMILES for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
INCHI for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
Structure for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D Structure for CFc000109289 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
Belongs to the class of organic compounds known as sterigmatocystins. These are a group of closely related fungal metabolites chemically characterized by a xanthone moiety fused to a dihydrodifurano or a tetrahydrodifurano moiety. The chemical difference among the various sterigmagocystins are the presence or absence of unsaturation at positions 2 and 3 of the difurano ring system, the substitution pattern on positions 6, 7, and 10 of the xanthone system and/or the substituent on position 3 of the difurano system. They are produced by Aspergilus spp. And Bipolaris spp.
