| Properties | Image |
|---|
| MNX_ID | MNXM148881 |
 |
| reference | metacycM:CPD-18051 |
| formula | C22H46N5O16P |
| global charge | 2 |
| mol weight | 667.603 |
| InChIKey | NWJZMCKMOQEJBD-UYFVGKHTSA-P |
| InChI | InChI=1S/C22H44N5O16P/c23-2-1-8(29)20(35)27-7-3-6(25)17(41-21-15(33)14(32)13(31)9(4-24)39-21)16(34)18(7)42-22-19(43-44(36,37)38)11(26)12(30)10(5-28)40-22/h6-19,21-22,28-34H,1-5,23-26H2,(H,27,35)(H2,36,37,38)/p+2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 |
| SMILES | [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C22H44N5O16P/c23-2-1-8(29)20(35)27-7-3-6(25)17(41-21-15(33)14(32)13(31)9(4-24)39-21)16(34)18(7)42-22-19(43-44(36,37)38)11(26)12(30)10(5-28)40-22/h6-19,21-22,28-34H,1-5,23-26H2,(H,27,35)(H2,36,37,38)/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]([CH2:2][NH2:23])[C@@H:8]([C:20](=[N:27][C@@H:7]1[CH2:3][C@H:6]([NH2:25])[C@@H:17]([O:41][C@@H:21]2[C@H:15]([OH:33])[C@@H:14]([OH:32])[C@H:13]([OH:31])[C@@H:9]([CH2:4][NH2:24])[O:39]2)[C@H:16]([OH:34])[C@H:18]1[O:42][C@@H:22]1[C@H:19]([O:43][P:44]([OH:36])([OH:37])=[O:38])[C@@H:11]([NH2:26])[C@H:12]([OH:30])[C@@H:10]([CH2:5][OH:28])[O:40]1)[OH:35])[OH:29] |
|