| Properties | Image |
MNX_ID | MNXM1108545 |
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reference | chebi:38209 |
formula | C35H32MgN4O6 |
global charge | 0 |
mol weight | 628.968 |
InChIKey | QPDWBRHRBKXUNS-IEEIVXFASA-L |
InChI | InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1 |
SMILES | C=CC1=C2/C=C3\N=C(/C=C4/C(C)=C5C(=O)[C@H](C(=O)OC)C6=C5N4[Mg]N2C(=C1C)/C=C1\N=C6[C@@H](CCC(=O)O)[C@@H]1C)C(CC)=C3C=O |
MNX internals
InChI (mnx) | InChI=1/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/t16-,20-,31+;/m0./s1 |
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SMILES (mnx) | [CH2:1]=[CH:7][C:18]1=[C:15]([CH3:3])[C:22]2=[CH:11][C:23]3=[N:38][C:32](=[C:30]4[C@@H:31]([C:35](=[O:44])[O:45][CH3:6])[C:34](=[O:43])[C:29]5=[C:17]([CH3:5])[C:24](=[CH:12][C:26]6=[C:19]([CH2:8][CH3:2])[C:21](=[CH:14][OH:40])[C:27](=[NH+:37]6)[CH:13]=[C:25]1[N-:36]2)[N:39]=[C:33]54)[C@@H:20]([CH2:9][CH2:10][C:28](=[O:41])[OH:42])[C@@H:16]3[CH3:4].[Mg+2:46] |
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