| Properties | Image |
|---|
| MNX_ID | MNXM734693 |
 |
| reference | biggM:CE6187 |
| formula | C41H59N7O22P3S |
| global charge | -5 |
| mol weight | 1126.939 |
| InChIKey | JFQGNCZAHDITHX-CPPHDYCESA-I |
| InChI | InChI=1S/C41H64N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-29,34-36,40,49-51,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/p-5/b4-3?,8-5-,11-6+,12-7-/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)C[C@@H](O)CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C41H64N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-29,34-36,40,49-51,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/b4-3-,8-5-,11-6+,12-7-/t26-,27+,28+,29-,34+,35+,36?,40-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:41]([CH3:2])([CH2:23][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:22][C@@H:29]1[C@H:35]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@H:34]([OH:56])[C@H:40]([N:48]2[CH:25]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:24][N:46]=[C:38]32)[O:68]1)[CH:36]([C:39](=[N:44][CH2:18][CH2:17][C:30](=[N:43][CH2:19][CH2:20][S:74][C:32]([CH2:21][C@H:28]([CH2:14][CH2:9]/[CH:5]=[CH:8]\[CH2:13][C@@H:26](/[CH:11]=[CH:6]/[CH:3]=[CH:4]\[CH:7]=[CH:12]/[C@@H:27]([CH2:15][CH2:10][CH2:16][C:31](=[O:53])[OH:54])[OH:50])[OH:49])[OH:51])=[O:55])[OH:52])[OH:58])[OH:57] |
|