| Properties | Image |
|---|
| MNX_ID | MNXM1367100 |
 |
| reference | seedM:cpd03420 |
| formula | C43H42N4O16 |
| global charge | -8 |
| mol weight | 870.821 |
| InChIKey | QNMLAUDORVFKSV-UJTZVPLDSA-F |
| InChI | InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,19,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-8/b29-15-,30-16-/t19?,24-,25-,42+,43+/m1/s1 |
| SMILES | CC1C2=N/C(=C\C3=N/C(=C\C4=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC5=C(CCC(=O)[O-])C(CC(=O)[O-])=C1N5)N4)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,19,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-/t19?,24-,25-,42+,43+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:19]1[C:40]2=[C:23]([CH2:13][C:37](=[O:58])[OH:59])[C:21]([CH2:5][CH2:9][C:33](=[O:50])[OH:51])=[C:27]([CH2:14][C:26]3=[C:20]([CH2:4][CH2:8][C:32](=[O:48])[OH:49])[C:22]([CH2:12][C:36](=[O:56])[OH:57])=[C:28](/[CH:15]=[C:29]4/[C@@H:24]([CH2:6][CH2:10][C:34](=[O:52])[OH:53])[C@:42]([CH3:2])([CH2:17][C:38](=[O:60])[OH:61])[C:31](=[N:45]4)/[CH:16]=[C:30]4/[C@@H:25]([CH2:7][CH2:11][C:35](=[O:54])[OH:55])[C@:43]([CH3:3])([CH2:18][C:39](=[O:62])[OH:63])[C:41]1=[N:47]4)[NH:44]3)[NH:46]2 |
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