| Properties | Image |
|---|
| MNX_ID | MNXM104705 |
 |
| reference | chebi:34730 |
| formula | C46H58Cl2N4O18 |
| global charge | 0 |
| mol weight | 1025.886 |
| InChIKey | HALQELOKLVRWRI-VDBOFHIQSA-N |
| InChI | InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1 |
| SMILES | CCO.C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21.O.[Cl-].[Cl-] |
MNX internals
| InChI (mnx) | InChI=1/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:7]1[C:8]2=[C:11]([C:9]([OH:25])=[CH:6][CH:4]=[CH:5]2)[C:16](=[O:26])[C:12]2=[C:19]([OH:29])[C@@:22]3([OH:32])[C@H:14]([C@H:15]([N:24]([CH3:2])[CH3:3])[C:18]([OH:28])=[C:13]([C:21](=[NH:23])[OH:31])[C:20]3=[O:30])[C@@H:17]([OH:27])[C@H:10]12.[CH3:33][C@H:39]1[C:40]2=[C:43]([C:41]([OH:57])=[CH:38][CH:36]=[CH:37]2)[C:48](=[O:58])[C:44]2=[C:51]([OH:61])[C@@:54]3([OH:64])[C@H:46]([C@H:47]([N:56]([CH3:34])[CH3:35])[C:50]([OH:60])=[C:45]([C:53](=[NH:55])[OH:63])[C:52]3=[O:62])[C@@H:49]([OH:59])[C@H:42]12.[CH3:65][CH2:66][OH:67].[ClH:68].[ClH:69].[OH2:70] |
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