| Properties | Image |
|---|
| MNX_ID | MNXM1132608 |
 |
| reference | metacycM:CPD-23878 |
| formula | C39H64N8O23P |
| global charge | -3 |
| mol weight | 1043.948 |
| InChIKey | ZJONAJAXKPUPPZ-SGOYIRSVSA-K |
| InChI | InChI=1S/C39H67N8O23P/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)66-31-27(45-20(6)51)39(70-71(63,64)65)68-24(14-49)30(31)69-38-26(44-19(5)50)29(54)28(53)23(13-48)67-38/h15-18,21-24,26-31,38-39,48-49,53-54H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)(H2,63,64,65)/p-3/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38+,39-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])[O-])O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H67N8O23P/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)66-31-27(45-20(6)51)39(70-71(63,64)65)68-24(14-49)30(31)69-38-26(44-19(5)50)29(54)28(53)23(13-48)67-38/h15-18,21-24,26-31,38-39,48-49,53-54H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)(H2,63,64,65)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38+,39-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:15]([C:32](=[N:43][C@H:17]([CH3:3])[C:36](=[O:59])[OH:60])[OH:55])[N:42]=[C:35]([C@H:21]([CH2:9][CH2:7][CH2:8][CH2:12][NH2:40])[N:46]=[C:25]([CH2:11][CH2:10][C@H:22]([C:37](=[O:61])[OH:62])[N:47]=[C:33]([C@H:16]([CH3:2])[N:41]=[C:34]([C@@H:18]([CH3:4])[O:66][C@@H:31]1[C@@H:27]([N:45]=[C:20]([CH3:6])[OH:51])[C@@H:39]([O:70][P:71]([OH:63])([OH:64])=[O:65])[O:68][C@H:24]([CH2:14][OH:49])[C@H:30]1[O:69][C@H:38]1[C@H:26]([N:44]=[C:19]([CH3:5])[OH:50])[C@@H:29]([OH:54])[C@H:28]([OH:53])[C@@H:23]([CH2:13][OH:48])[O:67]1)[OH:57])[OH:56])[OH:52])[OH:58] |
|