| Properties | Image |
|---|
| MNX_ID | MNXM147382 |
 |
| reference | metacycM:CPD-15655 |
| formula | C32H50N7O17P3S |
| global charge | -4 |
| mol weight | 929.773 |
| InChIKey | HVXCCJIYXIZGOP-NADLOITOSA-J |
| InChI | InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h10-11,19-21,25-27,31,42-43H,4-9,12-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/b11-10+/t21-,25-,26-,27+,31-/m1/s1 |
| SMILES | CCCCCCC/C=C/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/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h10-11,19-21,25-27,31,42-43H,4-9,12-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/b11-10+/t21-,25-,26-,27+,31-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]/[CH:10]=[CH:11]/[CH2:12][C:23](=[O:41])[S:60][CH2:16][CH2:15][N:34]=[C:22]([CH2:13][CH2:14][N:35]=[C:30]([C@@H:27]([C:32]([CH3:2])([CH3:3])[CH2:18][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:17][C@@H:21]1[C@@H:26]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:25]([OH:42])[C@H:31]([N:39]2[CH:20]=[N:38][C:24]3=[C:28]([NH2:33])[N:36]=[CH:19][N:37]=[C:29]32)[O:54]1)[OH:43])[OH:44])[OH:40] |
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