| Properties | Image |
|---|
| MNX_ID | MNXM1128981 |
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| reference | chebi:167865 |
| formula | C41H54N7O21P3S |
| global charge | -4 |
| mol weight | 1105.9 |
| InChIKey | LLDOTYOQNHDNEU-IWNRUFMLSA-J |
| InChI | InChI=1S/C41H58N7O21P3S/c1-21(10-11-24-30(50)28-25(16-64-39(28)54)23(3)32(24)63-6)8-7-9-22(2)40(55)73-15-14-43-27(49)12-13-44-37(53)34(52)41(4,5)18-66-72(61,62)69-71(59,60)65-17-26-33(68-70(56,57)58)31(51)38(67-26)48-20-47-29-35(42)45-19-46-36(29)48/h9-10,19-20,26,31,33-34,38,50-52H,7-8,11-18H2,1-6H3,(H,43,49)(H,44,53)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/b21-10+,22-9+/t26-,31-,33-,34+,38-/m1/s1 |
| SMILES | COC1=C(C/C=C(\C)CC/C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C(O)=C2C(=O)OCC2=C1C |
MNX internals
| InChI (mnx) | InChI=1/C41H58N7O21P3S/c1-21(10-11-24-30(50)28-25(16-64-39(28)54)23(3)32(24)63-6)8-7-9-22(2)40(55)73-15-14-43-27(49)12-13-44-37(53)34(52)41(4,5)18-66-72(61,62)69-71(59,60)65-17-26-33(68-70(56,57)58)31(51)38(67-26)48-20-47-29-35(42)45-19-46-36(29)48/h9-10,19-20,26,31,33-34,38,50-52H,7-8,11-18H2,1-6H3,(H,43,49)(H,44,53)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/b21-10+,22-9+/t26-,31-,33-,34+,38-/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[C:21]([CH2:8][CH2:7]/[CH:9]=[C:22](\[CH3:2])[C:40](=[O:55])[S:73][CH2:15][CH2:14][N:43]=[C:27]([CH2:12][CH2:13][N:44]=[C:37]([C@@H:34]([C:41]([CH3:4])([CH3:5])[CH2:18][O:66][P:72]([OH:61])(=[O:62])[O:69][P:71]([OH:59])(=[O:60])[O:65][CH2:17][C@@H:26]1[C@@H:33]([O:68][P:70]([OH:56])([OH:57])=[O:58])[C@@H:31]([OH:51])[C@H:38]([N:48]2[CH:20]=[N:47][C:29]3=[C:35]([NH2:42])[N:45]=[CH:19][N:46]=[C:36]32)[O:67]1)[OH:52])[OH:53])[OH:49])=[CH:10]\[CH2:11][C:24]1=[C:32]([O:63][CH3:6])[C:23]([CH3:3])=[C:25]2[CH2:16][O:64][C:39](=[O:54])[C:28]2=[C:30]1[OH:50] |
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