| Properties | Image |
|---|
| MNX_ID | MNXM163214 |
 |
| reference | biggM:CE5347 |
| formula | C41H60N7O19P3S |
| global charge | -4 |
| mol weight | 1079.95 |
| InChIKey | SCEIHBUXWIZVRQ-KRPZJLMJSA-J |
| InChI | InChI=1S/C41H64N7O19P3S/c1-4-5-15-28(49)16-12-10-8-6-7-9-11-13-17-29(50)18-14-19-32(52)71-23-22-43-31(51)20-21-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h6-7,9,11-12,14,16,19,26-28,30,34-36,40,49,53-54H,4-5,8,10,13,15,17-18,20-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/b7-6+,11-9+,16-12-,19-14+/t28-,30?,34?,35?,36?,40+/m1/s1 |
| SMILES | CCCC[C@@H](O)/C=C\CC/C=C/C=C/CCC(=O)C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1O[C@H](N2C=NC3=C2N=CN=C3N)C(O)C1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C41H64N7O19P3S/c1-4-5-15-28(49)16-12-10-8-6-7-9-11-13-17-29(50)18-14-19-32(52)71-23-22-43-31(51)20-21-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h6-7,9,11-12,14,16,19,26-28,30,34-36,40,49,53-54H,4-5,8,10,13,15,17-18,20-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/b7-6+,11-9+,16-12-,19-14+/t28-,30?,34?,35?,36?,40+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:15][C@H:28](/[CH:16]=[CH:12]\[CH2:10][CH2:8]/[CH:6]=[CH:7]/[CH:9]=[CH:11]/[CH2:13][CH2:17][C:29]([CH2:18]/[CH:14]=[CH:19]/[C:32](=[O:52])[S:71][CH2:23][CH2:22][N:43]=[C:31]([CH2:20][CH2:21][N:44]=[C:39]([CH:36]([C:41]([CH3:2])([CH3:3])[CH2:25][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:24][CH:30]1[CH:35]([O:66][P:68]([OH:56])([OH:57])=[O:58])[CH:34]([OH:53])[C@@H:40]([N:48]2[CH:27]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:26][N:46]=[C:38]32)[O:65]1)[OH:54])[OH:55])[OH:51])=[O:50])[OH:49] |
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