| Properties | Image |
|---|
| MNX_ID | MNXM1132927 |
 |
| reference | metacycM:CPD-24458 |
| formula | C33H40N7O21P |
| global charge | -4 |
| mol weight | 901.685 |
| InChIKey | UMVGGCOKTGKNSK-ZXDIVIMJSA-J |
| InChI | InChI=1S/C33H44N7O21P/c1-11(15-8-35-28-24(37-15)30(53)40-33(34)39-28)36-13-6-16(41)12(4-17(13)42)5-18(43)25(49)19(44)9-58-32-27(51)26(50)21(60-32)10-59-62(56,57)61-20(2-3-22(45)46)29(52)38-14(31(54)55)7-23(47)48/h4,6,8,11,14,18-21,25-27,32,36,41-44,49-51H,2-3,5,7,9-10H2,1H3,(H,38,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,34,35,39,40,53)/p-4/t11-,14+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 |
| SMILES | C[C@@H](NC1=CC(O)=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=C1O)C1=CNC2=NC(N)=NC(=O)C2=N1 |
MNX internals
| InChI (mnx) | InChI=1/C33H44N7O21P/c1-11(15-8-35-28-24(37-15)30(53)40-33(34)39-28)36-13-6-16(41)12(4-17(13)42)5-18(43)25(49)19(44)9-58-32-27(51)26(50)21(60-32)10-59-62(56,57)61-20(2-3-22(45)46)29(52)38-14(31(54)55)7-23(47)48/h4,6,8,11,14,18-21,25-27,32,36,41-44,49-51H,2-3,5,7,9-10H2,1H3,(H,38,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,34,35,39,40,53)/t11-,14+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:11]([C:15]1=[CH:8][N:35]=[C:28]2[C:24](=[N:37]1)[C:30]([OH:53])=[N:40][C:33](=[NH:34])[NH:39]2)[NH:36][C:13]1=[C:17]([OH:42])[CH:4]=[C:12]([CH2:5][C@@H:18]([C@@H:25]([C@@H:19]([CH2:9][O:58][C@@H:32]2[C@H:27]([OH:51])[C@H:26]([OH:50])[C@@H:21]([CH2:10][O:59][P:62]([OH:56])(=[O:57])[O:61][C@@H:20]([CH2:2][CH2:3][C:22](=[O:45])[OH:46])[C:29](=[N:38][C@@H:14]([CH2:7][C:23](=[O:47])[OH:48])[C:31](=[O:54])[OH:55])[OH:52])[O:60]2)[OH:44])[OH:49])[OH:43])[C:16]([OH:41])=[CH:6]1 |
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