| Properties | Image |
|---|
| MNX_ID | MNXM1104874 |
 |
| reference | metacycM:CPD-12994 |
| formula | C39H45N11O18 |
| global charge | -6 |
| mol weight | 955.848 |
| InChIKey | MEFNETHLDFHDHW-BTNSXGMBSA-H |
| InChI | InChI=1S/C39H51N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,19-24,41,43H,5-16H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H4,40,42,49,50,58)/p-6/t19-,20-,21-,22-,23-,24-/m0/s1 |
| SMILES | NC1=NC2=C(N[C@@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)N1 |
MNX internals
| InChI (mnx) | InChI=1/C39H51N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,19-24,41,43H,5-16H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H4,40,42,49,50,58)/t19-,20-,21-,22-,23-,24-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:18]([NH:41][CH2:15][C@H:19]2[CH2:16][NH:42][C:31]3=[C:30]([C:33]([OH:58])=[N:50][C:39](=[NH:40])[NH:49]3)[NH:43]2)=[CH:4][CH:2]=[C:17]1[C:32]([NH:48][C@@H:24]([CH2:8][CH2:13][C:28](=[N:46][C@@H:22]([CH2:6][CH2:11][C:26](=[N:44][C@@H:20]([CH2:5][CH2:10][C:25](=[N:45][C@@H:21]([CH2:7][CH2:12][C:27](=[N:47][C@@H:23]([CH2:9][CH2:14][C:29](=[O:55])[OH:56])[C:37](=[O:65])[OH:66])[OH:53])[C:35](=[O:61])[OH:62])[OH:51])[C:34](=[O:59])[OH:60])[OH:52])[C:36](=[O:63])[OH:64])[OH:54])[C:38](=[O:67])[OH:68])=[O:57] |
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