🧪 cis-1,2-Diol-2-hydroibuprofen-CoA
Chemical Structure
📋 Properties
SMILES:
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C(C=4C=CC(O)(CC(C)C)C(O)C4)C
InChI:
InChI=1S/C34H54N7O19P3S/c1-18(2)13-34(48)8-6-20(12-22(34)42)19(3)32(47)64-11-10-36-23(43)7-9-37-30(46)27(45)33(4,5)15-57-63(54,55)60-62(52,53)56-14-21-26(59-61(49,50)51)25(44)31(58-21)41-17-40-24-28(35)38-16-39-29(24)41/h6,8,12,16-19,21-22,25-27,31,42,44-45,48H,7,9-11,13-15H2,1-5H3,(H,36,43)(H,37,46)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t19?,21-,22?,25-,26-,27+,31-,34?/m1/s1
Database ID:
1310
External:
🔬 Reactant
Isobutylcatechol
In pathway:
Ibuprofen
Propanoyl-CoA
Ibuprofen-CoA