Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside

Properties Image MNX_ID MNXM127031 reference hmdb:HMDB0032788 formula C49H58O29 global charge 0 mol weight 1110.974 InChIKey KFEVJAZSURUKLX-YCRREMRBSA-N InChI InChI=1S/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+ SMILES COC1=C(O)C=CC(/C=C/C(=O)OC2C(OC3C(OC4=C(C5=CC=C(O)C=C5)OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 MNX internals InChI (mnx) InChI=1/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+/t25?,26?,27?,28?,31?,32?,33?,35?,36?,37?,38?,39?,40?,42?,44?,45?,46?,47?,48?,49? SMILES (mnx) [CH3:1][O:68][C:23]1=[C:21]([OH:55])[CH:8]=[CH:2][C:17](/[CH:3]=[CH:9]/[C:29](=[O:57])[O:75][CH:44]2[CH:36]([OH:63])[CH:32]([OH:59])[CH:26]([CH2:14][OH:51])[O:72][CH:48]2[O:78][CH:45]2[CH:37]([OH:64])[CH:33]([OH:60])[CH:27]([CH2:15][OH:52])[O:73][CH:49]2[O:77][C:43]2=[C:41]([C:18]3=[CH:5][CH:7]=[C:19]([OH:54])[CH:6]=[CH:4]3)[O:70][C:24]3=[CH:12][C:20]([O:69][CH:46]4[CH:40]([OH:67])[CH:38]([OH:65])[CH:42]([O:76][CH:47]5[CH:39]([OH:66])[CH:35]([OH:62])[CH:31]([OH:58])[CH:25]([CH2:13][OH:50])[O:71]5)[CH:28]([CH2:16][OH:53])[O:74]4)=[CH:11][C:22]([OH:56])=[C:30]3[C:34]2=[O:61])=[CH:10]1

Parent-child relations graph

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