| Properties | Image |
|---|
| MNX_ID | MNXM165602 |
 |
| reference | metacycM:CPD-18440 |
| formula | C29H37N7O19P3S |
| global charge | -5 |
| mol weight | 912.634 |
| InChIKey | LOSREJIQKHGNJQ-SVYASFHVSA-I |
| InChI | InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h3-8,15-17,22-24,28,41-42H,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/b4-3+,7-5+,8-6-/t17-,22-,23-,24+,28-/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\C=C\C=C\C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h3-8,15-17,22-24,28,41-42H,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b4-3+,7-5+,8-6-/t17-,22-,23-,24+,28-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:29]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:17]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:41])[C@H:28]([N:36]2[CH:16]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:15][N:34]=[C:26]32)[O:53]1)[C@H:24]([C:27](=[N:32][CH2:10][CH2:9][C:18](=[N:31][CH2:11][CH2:12][S:59][C:20](/[CH:8]=[CH:6]\[CH:4]=[CH:3]\[CH:5]=[CH:7]\[C:19](=[O:38])[OH:39])=[O:40])[OH:37])[OH:43])[OH:42] |
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