| Properties | Image |
|---|
| MNX_ID | MNXM155398 |
 |
| reference | keggD:D02512 |
| formula | C42H88N14O36S3 |
| global charge | 0 |
| mol weight | 1461.429 |
| InChIKey | CZWJCQXZZJHHRH-YCRXJPFRSA-N |
| InChI | InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1 |
| SMILES | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:5]1[C@@:21]([CH2:4][OH:30])([OH:36])[C@@H:16]([O:40][C@H:17]2[C@@H:9]([NH:26][CH3:2])[C@H:13]([OH:34])[C@@H:10]([OH:31])[C@H:6]([CH2:3][OH:29])[O:38]2)[C@H:18]([O:39][C@@H:15]2[C@@H:8]([NH:28][C:20](=[NH:24])[NH2:25])[C@H:11]([OH:32])[C@@H:7]([NH:27][C:19](=[NH:22])[NH2:23])[C@H:12]([OH:33])[C@H:14]2[OH:35])[O:37]1.[CH3:41][C@H:45]1[C@@:61]([CH2:44][OH:70])([OH:76])[C@@H:56]([O:80][C@H:57]2[C@@H:49]([NH:66][CH3:42])[C@H:53]([OH:74])[C@@H:50]([OH:71])[C@H:46]([CH2:43][OH:69])[O:78]2)[C@H:58]([O:79][C@@H:55]2[C@@H:48]([NH:68][C:60](=[NH:64])[NH2:65])[C@H:51]([OH:72])[C@@H:47]([NH:67][C:59](=[NH:62])[NH2:63])[C@H:52]([OH:73])[C@H:54]2[OH:75])[O:77]1.[OH:81][S:85]([OH:82])(=[O:83])=[O:84].[OH:86][S:90]([OH:87])(=[O:88])=[O:89].[OH:91][S:95]([OH:92])(=[O:93])=[O:94] |
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