Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000122468)
2-amino-4-({1-[(carboxymethyl)-c-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-c-hydroxycarbonimidoyl)butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁴,¹⁸]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione. 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 CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D MOL for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D SDF for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D-SDF for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
PDB for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D PDB for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
SMILES for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
INCHI for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
Structure for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
3D Structure for CFc000122468 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)
Belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.
