| Properties | Image |
|---|
| MNX_ID | MNXM163108 |
 |
| reference | keggC:C21434 |
| formula | C36H40MgN4O4 |
| global charge | 0 |
| mol weight | 617.045 |
| InChIKey | QTRGNGZVYMENNF-IWFUKJHNSA-L |
| InChI | InChI=1S/C36H42N4O4.Mg/c1-8-21-28-15-29-23(11-16(2)3)18(5)25(37-29)14-30-33(20(7)41)19(6)27(38-30)13-26-17(4)22(9-10-32(43)44)35(39-26)24-12-31(42)34(21)36(24)40-28;/h13-17,20,22,41H,8-12H2,1-7H3,(H3,37,38,39,40,42,43,44);/q;+2/p-2/t17-,20?,22-;/m0./s1 |
| SMILES | CCC1=C2C(=O)CC3=C2N2[Mg]N4C(=C(C)C(C(C)O)=C4/C=C4\N=C(/C=C/12)C(CC(C)C)=C4C)/C=C1\N=C3[C@@H](CCC(=O)O)[C@@H]1C |
MNX internals
| InChI (mnx) | InChI=1/C36H42N4O4.Mg/c1-8-21-28-15-29-23(11-16(2)3)18(5)25(37-29)14-30-33(20(7)41)19(6)27(38-30)13-26-17(4)22(9-10-32(43)44)35(39-26)24-12-31(42)34(21)36(24)40-28;/h13-17,20,22,41H,8-12H2,1-7H3,(H3,37,38,39,40,42,43,44);/q;+2/t17-,20?,22-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][C:21]1=[C:34]2[C:31](=[O:42])[CH2:12][C:24]3=[C:35]4\[C@@H:22]([CH2:9][CH2:10][C:32](=[O:43])[OH:44])[C@H:17]([CH3:4])/[C:26](=[CH:13]/[C:27]5=[C:19]([CH3:6])[C:33]([CH:20]([CH3:7])[OH:41])=[C:30](/[CH:14]=[C:25]6/[C:18]([CH3:5])=[C:23]([CH2:11][CH:16]([CH3:2])[CH3:3])[C:29](=[NH+:37]6)/[CH:15]=[C:28]1/[N:40]=[C:36]/32)[N-:38]5)[NH:39]4.[Mg+2:45] |
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