| Properties | Image |
|---|
| MNX_ID | MNXM736786 |
 |
| reference | biggM:CE6188 |
| formula | C42H60N8O22P3S2 |
| global charge | -5 |
| mol weight | 1186.032 |
| InChIKey | QFIFJHIRXMCJMO-GVVKVPPWSA-I |
| InChI | InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6-10,14,24-29,34-36,40,51,56-57H,5,11-13,15-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/p-5/b4-3-,8-6+,9-7-,14-10+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6-10,14,24-29,34-36,40,51,56-57H,5,11-13,15-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)/b4-3-,8-6+,9-7-,14-10+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:42]([CH3:2])([CH2:23][O:69][P:75]([OH:66])(=[O:67])[O:72][P:74]([OH:64])(=[O:65])[O:68][CH2:21][C@@H:28]1[C@H:35]([O:71][P:73]([OH:61])([OH:62])=[O:63])[C@H:34]([OH:56])[C@H:40]([N:50]2[CH:25]=[N:49][C:33]3=[C:37]([NH2:44])[N:47]=[CH:24][N:48]=[C:38]32)[O:70]1)[CH:36]([C:39](=[N:46][CH2:18][CH2:17][C:30](=[N:45][CH2:19][CH2:20][S:76][C:32]([CH2:16][CH2:11]/[CH:9]=[CH:7]\[CH2:5]/[CH:3]=[CH:4]\[CH:6]=[CH:8]\[CH:10]=[CH:14]\[C@H:29]([C@H:27]([CH2:13][CH2:12][CH2:15][C:31](=[O:53])[OH:54])[OH:51])[S:77][CH2:22][C@H:26]([C:41](=[O:59])[OH:60])[NH2:43])=[O:55])[OH:52])[OH:58])[OH:57] |
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