| Properties | Image |
|---|
| MNX_ID | MNXM10154 |
 |
| reference | metacycM:CPD-9772 |
| formula | C30H46N8O18P3S |
| global charge | -3 |
| mol weight | 931.725 |
| InChIKey | MHXHMDGJUQYJOC-YBHYYHSUSA-K |
| InChI | InChI=1S/C30H49N8O18P3S/c1-30(2,25(43)28(44)33-7-6-20(40)32-8-10-60-21(41)12-18(39)11-17-5-4-9-37(17)3)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-36-22-26(31)34-15-35-27(22)38/h15-17,19,23-25,29,42-43H,4-14H2,1-3H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-3/t17?,19-,23-,24-,25+,29-/m1/s1 |
| SMILES | C[NH+]1CCCC1CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C30H49N8O18P3S/c1-30(2,25(43)28(44)33-7-6-20(40)32-8-10-60-21(41)12-18(39)11-17-5-4-9-37(17)3)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-36-22-26(31)34-15-35-27(22)38/h15-17,19,23-25,29,42-43H,4-14H2,1-3H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:30]([CH3:2])([CH2:14][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:13][C@@H:19]1[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:42])[C@H:29]([N:38]2[CH:16]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:15][N:35]=[C:27]32)[O:54]1)[C@H:25]([C:28](=[N:33][CH2:7][CH2:6][C:20](=[N:32][CH2:8][CH2:10][S:60][C:21]([CH2:12][C:18]([CH2:11][CH:17]1[CH2:5][CH2:4][CH2:9][N:37]1[CH3:3])=[O:39])=[O:41])[OH:40])[OH:44])[OH:43] |
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