| Properties | Image |
|---|
| MNX_ID | MNXM1100706 |
 |
| reference | seedM:cpd33944 |
| formula | C55H72MgN4O6 |
| global charge | 0 |
| mol weight | 909.508 |
| InChIKey | FHWXDUDVVUPGNZ-XPNKSARMSA-L |
| InChI | InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h21,25,27-31,34-35,39-40,51H,13-20,22-24,26H2,1-12H3,(H2-2,56,57,58,59,60,62);/q-2;+4/p-2/b32-21+,33-25+,42-27-,45-28-;/t31-,34-,35+,39-,40+,51-;/m1./s1 |
| SMILES | CC[C@H]1C2=CC3=C(C)C4=C5C(=C6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=CC8=C(C)C(C(C)=O)=C9C=C([C@@H]1C)N2[Mg](N89)(N35)N76)[C@@H](C(=O)OC)C4=O |
MNX internals
| InChI (mnx) | InChI=1/C55H76N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h21,25,27-31,34-35,39-40,51H,13-20,22-24,26H2,1-12H3,(H4,56,57,58,59,60,62);/q;+4/b32-21+,33-25+,42-27-,45-28-;/t31-,34-,35+,39-,40+,51-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:13][C@@H:39]1[C@@H:34]([CH3:7])[C:41]2=[CH:29][C:46]3=[NH+:57][C:43](=[C:36]([CH3:9])[C:48]3=[C:38]([CH3:11])[O-:60])/[CH:27]=[C:42]3/[C@@H:35]([CH3:8])[C@H:40]([CH2:23][CH2:24][C:47](=[O:61])[O:65][CH2:26]/[CH:25]=[C:33](\[CH3:6])[CH2:22][CH2:16]/[CH:21]=[C:32](\[CH3:5])[CH2:20][CH2:15][CH2:19][C@H:31]([CH3:4])[CH2:18][CH2:14][CH2:17][CH:30]([CH3:2])[CH3:3])[C:52](=[C:50]4[C@@H:51]([C:55](=[O:63])[O:64][CH3:12])[C:54](=[O:62])[C:49]5=[C:53]4[N-:59][C:44](=[C:37]5[CH3:10])/[CH:28]=[C:45]/1[NH2+:56]2)[NH:58]3.[Mg+4:66] |
|