Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]

Properties Image MNX_ID MNXM119249 reference hmdb:HMDB0038302 formula C43H42O26 global charge 0 mol weight 974.783 InChIKey MMJTVJHRGLZENF-YCRREMRBSA-N InChI InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-11-19(46)25-20(47)13-21(63-23(25)12-17)15-4-6-16(44)7-5-15/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+ SMILES COC1=C(O)C=CC(/C=C/C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(C6=CC=C(O)C=C6)OC5=C4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)=C1 MNX internals InChI (mnx) InChI=1/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-11-19(46)25-20(47)13-21(63-23(25)12-17)15-4-6-16(44)7-5-15/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,41?,42?,43? SMILES (mnx) [CH3:1][O:61][C:22]1=[C:18]([OH:45])[CH:8]=[CH:2][C:14](/[CH:3]=[CH:9]/[C:24](=[O:48])[O:64][CH:37]2[CH:32]([O:65][CH:41]3[CH:30]([OH:53])[CH:26]([OH:49])[CH:27]([OH:50])[CH:33]([C:38](=[O:55])[OH:56])[O:66]3)[CH:31]([OH:54])[CH:35]([C:40](=[O:59])[OH:60])[O:68][CH:43]2[O:69][CH:36]2[CH:29]([OH:52])[CH:28]([OH:51])[CH:34]([C:39](=[O:57])[OH:58])[O:67][CH:42]2[O:62][C:17]2=[CH:11][C:19]([OH:46])=[C:25]3[C:20](=[O:47])[CH:13]=[C:21]([C:15]4=[CH:5][CH:7]=[C:16]([OH:44])[CH:6]=[CH:4]4)[O:63][C:23]3=[CH:12]2)=[CH:10]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0