| Properties | Image |
|---|
| MNX_ID | MNXM1367099 |
 |
| reference | chebi:58561 |
| formula | C43H43N4O16 |
| global charge | -7 |
| mol weight | 871.829 |
| InChIKey | AILJETHLKULYHE-IHDLTXBCSA-G |
| 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/h15-16,24-25,44,46-47H,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-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 |
| SMILES | C/C1=C2/[NH2+]/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/h15-16,24-25,44,46-47H,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-,41-19-/t24-,25-,42+,43+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:19]1=[C:41]2\[C@@:43]([CH3:3])([CH2:18][C:39](=[O:62])[OH:63])[C@H:25]([CH2:7][CH2:11][C:35](=[O:54])[OH:55])/[C:30](=[CH:16]/[C:31]3=[N:45]/[C:29](=[CH:15]\[C:28]4=[C:22]([CH2:12][C:36](=[O:56])[OH:57])[C:20]([CH2:4][CH2:8][C:32](=[O:48])[OH:49])=[C:26]([CH2:14][C:27]5=[C:21]([CH2:5][CH2:9][C:33](=[O:50])[OH:51])[C:23]([CH2:13][C:37](=[O:58])[OH:59])=[C:40]1[NH:46]5)[NH:44]4)[C@@H:24]([CH2:6][CH2:10][C:34](=[O:52])[OH:53])[C@:42]3([CH3:2])[CH2:17][C:38](=[O:60])[OH:61])[NH:47]2 |
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