| Properties | Image |
|---|
| MNX_ID | MNXM148626 |
 |
| reference | metacycM:CPD0-2558 |
| formula | C29H38N7O18P3S |
| global charge | -4 |
| mol weight | 897.643 |
| InChIKey | YDSDSXNAKPLRMX-SXQYHYLKSA-J |
| InChI | InChI=1S/C29H42N7O18P3S/c1-29(2,23(40)26(41)32-9-8-19(38)31-10-11-58-28(42)16-6-4-3-5-7-17(16)37)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h3-6,14-15,18,21-23,27,37,39-40H,7-13H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1 |
| SMILES | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(O)CC=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C29H42N7O18P3S/c1-29(2,23(40)26(41)32-9-8-19(38)31-10-11-58-28(42)16-6-4-3-5-7-17(16)37)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h3-6,14-15,18,21-23,27,37,39-40H,7-13H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:29]([CH3:2])([CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:18]1[C@@H:22]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:21]([OH:39])[C@H:27]([N:36]2[CH:15]=[N:35][C:20]3=[C:24]([NH2:30])[N:33]=[CH:14][N:34]=[C:25]32)[O:52]1)[C@H:23]([C:26](=[N:32][CH2:9][CH2:8][C:19](=[N:31][CH2:10][CH2:11][S:58][C:28]([C:16]1=[C:17]([OH:37])[CH2:7][CH:5]=[CH:3][CH:4]=[CH:6]1)=[O:42])[OH:38])[OH:41])[OH:40] |
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