| Properties | Image |
|---|
| MNX_ID | MNXM734325 |
 |
| reference | biggM:CE6226 |
| formula | C42H62N8O23P3S2 |
| global charge | -5 |
| mol weight | 1204.047 |
| InChIKey | APLMMNVXTIRDHJ-XZQXUFPTSA-I |
| InChI | InChI=1S/C42H67N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-29,34-36,40,51-52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/p-5/b4-3-,7-5+,13-9?/t25-,26+,27-,28+,29+,34-,35-,36?,40+/m0/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)C[C@@H](O)CCC/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/C42H67N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-29,34-36,40,51-52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/b4-3-,7-5+,13-9+/t25-,26+,27-,28+,29+,34-,35-,36?,40+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:42]([CH3:2])([CH2:22][O:70][P:76]([OH:67])(=[O:68])[O:73][P:75]([OH:65])(=[O:66])[O:69][CH2:20][C@@H:28]1[C@H:35]([O:72][P:74]([OH:62])([OH:63])=[O:64])[C@H:34]([OH:57])[C@H:40]([N:50]2[CH:24]=[N:49][C:33]3=[C:37]([NH2:44])[N:47]=[CH:23][N:48]=[C:38]32)[O:71]1)[CH:36]([C:39](=[N:46][CH2:16][CH2:15][C:30](=[N:45][CH2:17][CH2:18][S:77][C:32]([CH2:19][C@H:25]([CH2:11][CH2:8][CH2:6]/[CH:4]=[CH:3]\[CH:5]=[CH:7]\[CH:9]=[CH:13]\[C@H:29]([C@H:27]([CH2:12][CH2:10][CH2:14][C:31](=[O:54])[OH:55])[OH:52])[S:78][CH2:21][C@H:26]([C:41](=[O:60])[OH:61])[NH2:43])[OH:51])=[O:56])[OH:53])[OH:59])[OH:58] |
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