| Properties | Image |
|---|
| MNX_ID | MNXM1107452 |
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| reference | metacycM:CPD-7005 |
| formula | C55H65MgN4O5 |
| global charge | -1 |
| mol weight | 886.453 |
| InChIKey | QBLSEPRESQJTCI-ZNLWZYPOSA-M |
| InChI | InChI=1S/C55H66N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b32-20+,33-22+,34-26+;/t37-,41-;/m0./s1 |
| SMILES | C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=C(C(=O)[C-]4C(=O)OC)C(C)=C4/C=C6\N=C(/C=C/1N2[Mg]N45)C(C)=C6CC)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]3C |
MNX internals
| InChI (mnx) | InChI=1/C55H66N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/b32-20+,33-22+,34-26+;/t37-,41-;/m0./s1 |
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| SMILES (mnx) | [CH2:1]=[CH:13][C:39]1=[C:35]([CH3:8])[C:42]2=[CH:28][C:44]3=[N:58][C:52](=[C:50]4[C-:51]([C:55](=[O:62])[O:63][CH3:12])[C:54]([OH:61])=[C:49]5[C:38]([CH3:11])=[C:45]([CH:30]=[C:47]6[C:40]([CH2:14][CH3:2])=[C:36]([CH3:9])[C:43](=[CH:29][C:46]1=[N:56]2)[N-:57]6)[N:59]=[C:53]54)[C@@H:41]([CH2:24][CH2:25][C:48](=[O:60])[O:64][CH2:27]/[CH:26]=[C:34](\[CH3:7])[CH2:23][CH2:17]/[CH:22]=[C:33](\[CH3:6])[CH2:21][CH2:16]/[CH:20]=[C:32](\[CH3:5])[CH2:19][CH2:15][CH:18]=[C:31]([CH3:3])[CH3:4])[C@@H:37]3[CH3:10].[Mg+2:65] |
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