| Properties | Image |
|---|
| MNX_ID | MNXM155795 |
 |
| reference | keggD:D01984 |
| formula | C34H42MgN6O9S2 |
| global charge | 0 |
| mol weight | 767.182 |
| InChIKey | VEVZQDGATGBLIC-OXLUMUBXSA-N |
| InChI | InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1 |
| SMILES | COC1=CC2=C(C=C1)[N-]C([S@@](=O)CC1=C(C)C(OC)=C(C)C=N1)=N2.COC1=CC2=C(C=C1)[N-]C([S@@](=O)CC1=C(C)C(OC)=C(C)C=N1)=N2.O.O.O.[Mg+2] |
MNX internals
| InChI (mnx) | InChI=1/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1 |
 |
| SMILES (mnx) | [CH3:1][C:10]1=[CH:8][N:18]=[C:15]([CH2:9][S@@:24]([C:17]2=[N:19][C:13]3=[C:14]([CH:7]=[C:12]([O:22][CH3:3])[CH:5]=[CH:6]3)[N-:20]2)=[O:21])[C:11]([CH3:2])=[C:16]1[O:23][CH3:4].[CH3:25][C:34]1=[CH:32][N:42]=[C:39]([CH2:33][S@@:48]([C:41]2=[N:43][C:37]3=[C:38]([CH:31]=[C:36]([O:46][CH3:27])[CH:29]=[CH:30]3)[N-:44]2)=[O:45])[C:35]([CH3:26])=[C:40]1[O:47][CH3:28].[Mg+2:49].[OH2:50].[OH2:51].[OH2:52] |
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