Showing chemical card for 3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid (CFc000121090)
3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 12,16-dihydroxy-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 UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
MOL for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
3D MOL for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
3D SDF for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
3D-SDF for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
PDB for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
3D PDB for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
SMILES for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
INCHI for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
Structure for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic acid)
3D Structure for CFc000121090 (3,4,5-trihydroxy-6-({12-hydroxy-14-oxo-5,7,9,21-tetraoxahexacyclo[11.8.0.0²,¹⁰.0³,⁸.0⁴,⁶.0¹⁵,²⁰]henicosa-1(13),2(10),11,15(20),16,18-hexaen-16-yl}oxy)oxane-2-carboxylic 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.
