| Properties | Image |
|---|
| MNX_ID | MNXM147782 |
 |
| reference | metacycM:CPD-15653 |
| formula | C34H54N7O18P3S |
| global charge | -4 |
| mol weight | 973.826 |
| InChIKey | ADZJVTNIXNSNGU-UKOYHULUSA-J |
| InChI | InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-4/b10-9-/t22-,23-,27-,28-,29+,33-/m1/s1 |
| SMILES | CCCCCC/C=C\CC[C@@H](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/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/b10-9-/t22-,23-,27-,28-,29+,33-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][C@H:22]([CH2:17][C:25](=[O:44])[S:63][CH2:16][CH2:15][N:36]=[C:24]([CH2:13][CH2:14][N:37]=[C:32]([C@@H:29]([C:34]([CH3:2])([CH3:3])[CH2:19][O:56][P:62]([OH:53])(=[O:54])[O:59][P:61]([OH:51])(=[O:52])[O:55][CH2:18][C@@H:23]1[C@@H:28]([O:58][P:60]([OH:48])([OH:49])=[O:50])[C@@H:27]([OH:45])[C@H:33]([N:41]2[CH:21]=[N:40][C:26]3=[C:30]([NH2:35])[N:38]=[CH:20][N:39]=[C:31]32)[O:57]1)[OH:46])[OH:47])[OH:43])[OH:42] |
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