| Properties | Image |
|---|
| MNX_ID | MNXM736588 |
 |
| reference | sabiorkM:2762 |
| formula | C55H71MgN4O6 |
| global charge | 1 |
| mol weight | 908.5 |
| InChIKey | MSLKMRUEVOYOOZ-VBYMZDBQSA-M |
| InChI | InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1 |
| SMILES | C=CC1=C(C)C2=CC3=NC(=C4C5=NC(=CC6=C(CC)C(=CO)C(=N6)C=C1[N-]2)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2] |
MNX internals
| InChI (mnx) | InChI=1/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1 |
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| SMILES (mnx) | [CH2:1]=[CH:12][C:38]1=[C:35]([CH3:8])[C:42]2=[CH:27][C:43]3=[N:58][C:52](=[C:50]4[C@@H:51]([C:55](=[O:63])[O:64][CH3:11])[C:54](=[O:62])[C:49]5=[C:37]([CH3:10])[C:44](=[CH:28][C:46]6=[C:39]([CH2:13][CH3:2])[C:41](=[CH:30][OH:60])[C:47](=[NH+:57]6)[CH:29]=[C:45]1[N-:56]2)[N:59]=[C:53]54)[C@@H:40]([CH2:23][CH2:24][C:48](=[O:61])[O:65][CH2:26]/[CH:25]=[C:34](\[CH3:7])[CH2:22][CH2:16][CH2:21][C@H:33]([CH3:6])[CH2:20][CH2:15][CH2:19][C@H:32]([CH3:5])[CH2:18][CH2:14][CH2:17][CH:31]([CH3:3])[CH3:4])[C@@H:36]3[CH3:9].[Mg+2:66] |
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