| Properties | Image |
|---|
| MNX_ID | MNXM113905 |
 |
| reference | keggD:D02270 |
| formula | C25H45N13O14S |
| global charge | 0 |
| mol weight | 783.779 |
| InChIKey | AQONYROJHRNYQQ-QMAPKBLTSA-N |
| InChI | InChI=1S/C25H43N13O10.H2O4S/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43;1-5(2,3)4/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48);(H2,1,2,3,4)/b13-7-;/t10-,11+,12-,14-,15-,17-,18-;/m0./s1 |
| SMILES | N=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)N1.O=S(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C25H43N13O10.H2O4S/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43;1-5(2,3)4/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48);(H2,1,2,3,4)/b13-7-;/t10-,11+,12-,14-,15-,17-,18-;/m0./s1 |
 |
| SMILES (mnx) | [CH2:1]([CH2:2][C@@H:10]([CH2:4][C:16](=[N:32][C@H:12]1[CH2:6][N:30]=[C:23]([OH:47])[C@H:18]([C@H:11]2[CH2:5][C@H:17]([OH:42])[NH:37][C:24](=[NH:28])[NH:36]2)/[N:38]=[C:20]([OH:44])\[C:13](=[CH:7]\[NH:31][C:25](=[NH:29])[OH:48])\[N:33]=[C:21](\[OH:45])[C@H:14]([CH2:8][OH:39])[N:35]=[C:22]([OH:46])[C@H:15]([CH2:9][OH:40])[N:34]=[C:19]1[OH:43])[OH:41])[NH2:27])[CH2:3][NH2:26].[OH:49][S:53]([OH:50])(=[O:51])=[O:52] |
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