| Properties | Image |
|---|
| MNX_ID | MNXM1100805 |
 |
| reference | metacycM:CPD-14680 |
| formula | C17H26N3O13P2 |
| global charge | -1 |
| mol weight | 542.351 |
| InChIKey | ZWOGLOUQFOXSFD-BUCHIQEDSA-M |
| InChI | InChI=1S/C17H27N3O13P2/c1-8-6-20(17(24)19-16(8)23)13-5-11(21)12(31-13)7-29-34(25,26)33-35(27,28)32-14-4-10(18-3)15(22)9(2)30-14/h6,9-14,18,21H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12-,13-,14-/m1/s1 |
| SMILES | C[NH2+][C@@H]1C[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=C(C)C(=O)NC3=O)C[C@@H]2O)O[C@H](C)C1=O |
MNX internals
| InChI (mnx) | InChI=1/C17H27N3O13P2/c1-8-6-20(17(24)19-16(8)23)13-5-11(21)12(31-13)7-29-34(25,26)33-35(27,28)32-14-4-10(18-3)15(22)9(2)30-14/h6,9-14,18,21H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12-,13-,14-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:8]1=[CH:6][N:20]([C@H:13]2[CH2:5][C@H:11]([OH:21])[C@@H:12]([CH2:7][O:29][P:34]([OH:25])(=[O:26])[O:33][P:35]([OH:27])(=[O:28])[O:32][C@@H:14]3[CH2:4][C@@H:10]([NH:18][CH3:3])[C:15](=[O:22])[C@@H:9]([CH3:2])[O:30]3)[O:31]2)[C:17](=[O:24])[N:19]=[C:16]1[OH:23] |
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