| Properties | Image |
|---|
| MNX_ID | MNXM1372465 |
 |
| reference | seedM:cpd05449 |
| formula | C40H39N2O22 |
| global charge | -3 |
| mol weight | 899.744 |
| InChIKey | UCDYBSUUSIOYMN-AINNHDNOSA-K |
| InChI | InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-5,7-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,6,9,11,14H2,1H3,(H5-,44,45,46,51,52,53,54,55,56,57,58)/p-3/b42-7-/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 |
| SMILES | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4=CC5=C(C=C4O)/[N+](=C/CC4=CC(C(=O)[O-])=N[C@H](C(=O)[O-])C4)[C@H](C(=O)[O-])C5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]2O)=CC=C1O |
MNX internals
| InChI (mnx) | InChI=1/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-5,7-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,6,9,11,14H2,1H3,(H5-,44,45,46,51,52,53,54,55,56,57,58)/b42-7-/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 |
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| SMILES (mnx) | [CH3:1][O:59][C:24]1=[C:22]([OH:44])[CH:4]=[CH:2][C:15]([CH:3]=[CH:5][C:27](=[O:46])[O:62][C@@H:33]2[C@@H:31]([OH:50])[C@H:30]([OH:49])[C@@H:32]([C:38](=[O:57])[O-:58])[O:63][C@H:40]2[O:64][C@@H:34]2[C@@H:29]([OH:48])[C@H:28]([OH:47])[C@@H:26]([CH2:14][OH:43])[O:61][C@H:39]2[O:60][C:25]2=[C:23]([OH:45])[CH:13]=[C:20]3[C:17](=[CH:12]2)[CH2:11][C@@H:21]([C:37](=[O:55])[OH:56])/[N+:42]3=[CH:7]\[CH2:6][C:16]2=[CH:8][C:18]([C:35](=[O:51])[OH:52])=[N:41][C@H:19]([C:36](=[O:53])[OH:54])[CH2:9]2)=[CH:10]1 |
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