| Properties | Image |
|---|
| MNX_ID | MNXM14168 |
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| reference | metacycM:CIS-DIHYDRODIOL-DERIV-PHEAC |
| formula | C29H40N7O19P3S |
| global charge | -4 |
| mol weight | 915.658 |
| InChIKey | FGLOXTAZEAOLJK-LEHNLPACSA-J |
| InChI | InChI=1S/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t16-,17+,21-,22-,23+,27-,29+/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)C[C@@]1(O)C=CC=C[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t16-,17+,21-,22-,23+,27-,29+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:28]([CH3:2])([CH2:13][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:12][C@@H:16]1[C@@H:22]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:21]([OH:40])[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:53]1)[C@H:23]([C:26](=[N:32][CH2:8][CH2:6][C:18](=[N:31][CH2:9][CH2:10][S:59][C:19]([CH2:11][C@@:29]1([OH:43])[CH:7]=[CH:4][CH:3]=[CH:5][C@@H:17]1[OH:37])=[O:39])[OH:38])[OH:42])[OH:41] |
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