| Properties | Image |
|---|
| MNX_ID | MNXM8146 |
 |
| reference | metacycM:CPD-10832 |
| formula | C28H39N7O20P3S |
| global charge | -5 |
| mol weight | 918.638 |
| InChIKey | OWLTYHQJECVUBE-RXHYMOQPSA-I |
| InChI | InChI=1S/C28H44N7O20P3S/c1-14(8-18(38)39)15(36)9-19(40)59-7-6-30-17(37)4-5-31-26(43)23(42)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-22(54-56(44,45)46)21(41)27(53-16)35-13-34-20-24(29)32-12-33-25(20)35/h12-14,16,21-23,27,41-42H,4-11H2,1-3H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t14?,16-,21-,22-,23+,27-/m1/s1 |
| SMILES | CC(CC(=O)[O-])C(=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/C28H44N7O20P3S/c1-14(8-18(38)39)15(36)9-19(40)59-7-6-30-17(37)4-5-31-26(43)23(42)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-22(54-56(44,45)46)21(41)27(53-16)35-13-34-20-24(29)32-12-33-25(20)35/h12-14,16,21-23,27,41-42H,4-11H2,1-3H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t14?,16-,21-,22-,23+,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:14]([CH2:8][C:18](=[O:38])[OH:39])[C:15]([CH2:9][C:19](=[O:40])[S:59][CH2:7][CH2:6][N:30]=[C:17]([CH2:4][CH2:5][N:31]=[C:26]([C@@H:23]([C:28]([CH3:2])([CH3:3])[CH2:11][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:10][C@@H:16]1[C@@H:22]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:21]([OH:41])[C@H:27]([N:35]2[CH:13]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:12][N:33]=[C:25]32)[O:53]1)[OH:42])[OH:43])[OH:37])=[O:36] |
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