| Properties | Image |
|---|
| MNX_ID | MNXM734695 |
 |
| reference | biggM:CE6182 |
| formula | C41H59N7O21P3S |
| global charge | -5 |
| mol weight | 1110.94 |
| InChIKey | WLWKYZHFLKRKEU-STLZXTEESA-I |
| InChI | InChI=1S/C41H64N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-10,14-15,25-29,34-36,40,49-50,55-56H,3,5,11-13,16-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)/p-5/b7-6+,8-4-,14-9?,15-10-/t27-,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)CCCC/C=C\C[C@H](O)C=C/C=C/C=C\[C@H](O)CCCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C41H64N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-10,14-15,25-29,34-36,40,49-50,55-56H,3,5,11-13,16-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)/b7-6+,8-4-,14-9+,15-10-/t27-,28-,29+,34-,35-,36?,40+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:41]([CH3:2])([CH2:24][O:66][P:72]([OH:63])(=[O:64])[O:69][P:71]([OH:61])(=[O:62])[O:65][CH2:23][C@@H:29]1[C@H:35]([O:68][P:70]([OH:58])([OH:59])=[O:60])[C@H:34]([OH:55])[C@H:40]([N:48]2[CH:26]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:25][N:46]=[C:38]32)[O:67]1)[CH:36]([C:39](=[N:44][CH2:20][CH2:19][C:30](=[N:43][CH2:21][CH2:22][S:73][C:32]([CH2:18][CH2:11][CH2:5][CH2:3]/[CH:4]=[CH:8]\[CH2:13][C@@H:27](/[CH:14]=[CH:9]/[CH:6]=[CH:7]/[CH:10]=[CH:15]\[C@@H:28]([CH2:16][CH2:12][CH2:17][C:31](=[O:52])[OH:53])[OH:50])[OH:49])=[O:54])[OH:51])[OH:57])[OH:56] |
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