| Properties | Image |
|---|
| MNX_ID | MNXM1132926 |
 |
| reference | metacycM:CPD-24457 |
| formula | C33H40N7O19P |
| global charge | -4 |
| mol weight | 869.687 |
| InChIKey | AGWYURZXJWVSJF-RXVRRASSSA-J |
| InChI | InChI=1S/C33H44N7O19P/c1-13(17-10-35-28-24(37-17)30(51)40-33(34)39-28)36-15-4-2-14(3-5-15)8-18(41)25(47)19(42)11-56-32-27(49)26(48)21(58-32)12-57-60(54,55)59-20(6-7-22(43)44)29(50)38-16(31(52)53)9-23(45)46/h2-5,10,13,16,18-21,25-27,32,36,41-42,47-49H,6-9,11-12H2,1H3,(H,38,50)(H,43,44)(H,45,46)(H,52,53)(H,54,55)(H3,34,35,39,40,51)/p-4/t13-,16+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 |
| SMILES | C[C@@H](NC1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)C=C1)C1=CNC2=NC(N)=NC(=O)C2=N1 |
MNX internals
| InChI (mnx) | InChI=1/C33H44N7O19P/c1-13(17-10-35-28-24(37-17)30(51)40-33(34)39-28)36-15-4-2-14(3-5-15)8-18(41)25(47)19(42)11-56-32-27(49)26(48)21(58-32)12-57-60(54,55)59-20(6-7-22(43)44)29(50)38-16(31(52)53)9-23(45)46/h2-5,10,13,16,18-21,25-27,32,36,41-42,47-49H,6-9,11-12H2,1H3,(H,38,50)(H,43,44)(H,45,46)(H,52,53)(H,54,55)(H3,34,35,39,40,51)/t13-,16+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:13]([C:17]1=[CH:10][N:35]=[C:28]2[C:24](=[N:37]1)[C:30]([OH:51])=[N:40][C:33](=[NH:34])[NH:39]2)[NH:36][C:15]1=[CH:5][CH:3]=[C:14]([CH2:8][C@@H:18]([C@@H:25]([C@@H:19]([CH2:11][O:56][C@@H:32]2[C@H:27]([OH:49])[C@H:26]([OH:48])[C@@H:21]([CH2:12][O:57][P:60]([OH:54])(=[O:55])[O:59][C@@H:20]([CH2:6][CH2:7][C:22](=[O:43])[OH:44])[C:29](=[N:38][C@@H:16]([CH2:9][C:23](=[O:45])[OH:46])[C:31](=[O:52])[OH:53])[OH:50])[O:58]2)[OH:42])[OH:47])[OH:41])[CH:2]=[CH:4]1 |
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