| Properties | Image |
|---|
| MNX_ID | MNXM88434 |
 |
| reference | seedM:cpd28292 |
| formula | C14H20N2O16P2 |
| global charge | -2 |
| mol weight | 534.26 |
| InChIKey | ALSUIPRIPTVBJJ-HSVAUYOBSA-L |
| InChI | InChI=1S/C14H22N2O16P2/c17-3-6(18)10(21)7(19)4-29-33(25,26)32-34(27,28)30-5-8-11(22)12(23)13(31-8)16-2-1-9(20)15-14(16)24/h1-2,7-8,10-13,17,19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,15,20,24)/p-2/t7-,8+,10-,11+,12+,13+/m0/s1 |
| SMILES | O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H](O)[C@@H](O)C(=O)CO)[C@@H](O)[C@H]2O)C(=O)N1 |
MNX internals
| InChI (mnx) | InChI=1/C14H22N2O16P2/c17-3-6(18)10(21)7(19)4-29-33(25,26)32-34(27,28)30-5-8-11(22)12(23)13(31-8)16-2-1-9(20)15-14(16)24/h1-2,7-8,10-13,17,19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,15,20,24)/t7-,8+,10-,11+,12+,13+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][N:16]([C@H:13]2[C@H:12]([OH:23])[C@H:11]([OH:22])[C@@H:8]([CH2:5][O:30][P:34]([OH:27])(=[O:28])[O:32][P:33]([OH:25])(=[O:26])[O:29][CH2:4][C@@H:7]([C@H:10]([C:6]([CH2:3][OH:17])=[O:18])[OH:21])[OH:19])[O:31]2)[C:14](=[O:24])[N:15]=[C:9]1[OH:20] |
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