| Properties | Image |
|---|
| MNX_ID | MNXM1132453 |
 |
| reference | metacycM:CPD-23602 |
| formula | C41H56N7O19P3S |
| global charge | -4 |
| mol weight | 1075.918 |
| InChIKey | FYROUWBJOMSLFP-KAOAVAKKSA-J |
| InChI | InChI=1S/C41H60N7O19P3S/c1-22(7-6-10-39(4)26(49)8-11-41-16-23-15-24(31(39)41)65-40(23,5)18-41)37(54)71-14-13-43-27(50)9-12-44-35(53)32(52)38(2,3)19-63-70(60,61)67-69(58,59)62-17-25-30(66-68(55,56)57)29(51)36(64-25)48-21-47-28-33(42)45-20-46-34(28)48/h7-8,11,20-21,23-25,29-32,36,51-52H,6,9-10,12-19H2,1-5H3,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b22-7+/t23-,24+,25-,29-,30-,31+,32+,36-,39-,40+,41+/m1/s1 |
| SMILES | C/C(=C\CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31)C(=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/C41H60N7O19P3S/c1-22(7-6-10-39(4)26(49)8-11-41-16-23-15-24(31(39)41)65-40(23,5)18-41)37(54)71-14-13-43-27(50)9-12-44-35(53)32(52)38(2,3)19-63-70(60,61)67-69(58,59)62-17-25-30(66-68(55,56)57)29(51)36(64-25)48-21-47-28-33(42)45-20-46-34(28)48/h7-8,11,20-21,23-25,29-32,36,51-52H,6,9-10,12-19H2,1-5H3,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b22-7+/t23-,24+,25-,29-,30-,31+,32+,36-,39-,40+,41+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:22](=[CH:7]\[CH2:6][CH2:10][C@:39]1([CH3:4])[C:26](=[O:49])[CH:8]=[CH:11][C@@:41]23[CH2:16][C@H:23]4[CH2:15][C@@H:24]([C@@H:31]12)[O:65][C@@:40]4([CH3:5])[CH2:18]3)[C:37](=[O:54])[S:71][CH2:14][CH2:13][N:43]=[C:27]([CH2:9][CH2:12][N:44]=[C:35]([C@@H:32]([C:38]([CH3:2])([CH3:3])[CH2:19][O:63][P:70]([OH:60])(=[O:61])[O:67][P:69]([OH:58])(=[O:59])[O:62][CH2:17][C@@H:25]1[C@@H:30]([O:66][P:68]([OH:55])([OH:56])=[O:57])[C@@H:29]([OH:51])[C@H:36]([N:48]2[CH:21]=[N:47][C:28]3=[C:34]2[N:46]=[CH:20][N:45]=[C:33]3[NH2:42])[O:64]1)[OH:52])[OH:53])[OH:50] |
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