| Properties | Image |
|---|
| MNX_ID | MNXM1367115 |
 |
| reference | seedM:cpd03833 |
| formula | C43H43N4O17 |
| global charge | -7 |
| mol weight | 887.828 |
| InChIKey | JZOUCLWQLBVUFS-TWHJZXCLSA-G |
| InChI | InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h16,23-24,44,46,63H,4-15,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/t23-,24-,40+,41+,42+,43-/m1/s1 |
| SMILES | C[C@]1(O)C2=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC3=C(CCC(=O)[O-])C(CC(=O)[O-])=C(CC4=NC(=CC5=N[C@]16OC(=O)C[C@@]6(C)[C@@H]5CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])N3)N2 |
MNX internals
| InChI (mnx) | InChI=1/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h16,23-24,44,46,63H,4-15,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b30-16?/t23-,24-,40+,41+,42+,43-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@:40]1([CH2:17][C:37](=[O:60])[OH:61])[C@H:23]([CH2:6][CH2:10][C:33](=[O:52])[OH:53])[C:28]2=[N:45][C:30]1=[CH:16][C:29]1=[N:47][C@@:43]3([C@@:41]([CH3:2])([CH2:18][C:38](=[O:62])[O:64]3)[C@@H:24]1[CH2:7][CH2:11][C:34](=[O:54])[OH:55])[C@@:42]([CH3:3])([OH:63])[C:39]1=[C:22]([CH2:13][C:36](=[O:58])[OH:59])[C:20]([CH2:5][CH2:9][C:32](=[O:50])[OH:51])=[C:26]([CH2:14][C:25]3=[C:19]([CH2:4][CH2:8][C:31](=[O:48])[OH:49])[C:21]([CH2:12][C:35](=[O:56])[OH:57])=[C:27]([CH2:15]2)[NH:44]3)[NH:46]1 |
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