| Properties | Image |
|---|
| MNX_ID | MNXM104491 |
 |
| reference | chebi:68886 |
| formula | C34H48N10O13 |
| global charge | 0 |
| mol weight | 804.815 |
| InChIKey | WUGMTNYESVFCDC-MEVGPWJASA-N |
| InChI | InChI=1S/C34H48N10O13/c1-15(45)23(43-29(52)19(9-5-13-39-33(35)36)41-27(50)17-7-3-11-21(46)25(17)48)32(56)57-16(2)24(31(54)55)44-30(53)20(10-6-14-40-34(37)38)42-28(51)18-8-4-12-22(47)26(18)49/h3-4,7-8,11-12,15-16,19-20,23-24,45-49H,5-6,9-10,13-14H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,54,55)(H4,35,36,39)(H4,37,38,40)/t15-,16-,19+,20+,23+,24+/m1/s1 |
| SMILES | C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C34H48N10O13/c1-15(45)23(43-29(52)19(9-5-13-39-33(35)36)41-27(50)17-7-3-11-21(46)25(17)48)32(56)57-16(2)24(31(54)55)44-30(53)20(10-6-14-40-34(37)38)42-28(51)18-8-4-12-22(47)26(18)49/h3-4,7-8,11-12,15-16,19-20,23-24,45-49H,5-6,9-10,13-14H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,54,55)(H4,35,36,39)(H4,37,38,40)/t15-,16-,19+,20+,23+,24+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:15]([C@@H:23]([C:32](=[O:56])[O:57][C@H:16]([CH3:2])[C@@H:24]([C:31](=[O:54])[OH:55])[N:44]=[C:30]([C@H:20]([CH2:10][CH2:6][CH2:14][NH:40][C:34](=[NH:37])[NH2:38])[N:42]=[C:28]([C:18]1=[C:26]([OH:49])[C:22]([OH:47])=[CH:12][CH:4]=[CH:8]1)[OH:51])[OH:53])[N:43]=[C:29]([C@H:19]([CH2:9][CH2:5][CH2:13][NH:39][C:33](=[NH:35])[NH2:36])[N:41]=[C:27]([C:17]1=[C:25]([OH:48])[C:21]([OH:46])=[CH:11][CH:3]=[CH:7]1)[OH:50])[OH:52])[OH:45] |
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