| Properties | Image |
|---|
| MNX_ID | MNXM51593 |
 |
| reference | keggD:D03903 |
| formula | C22H20Ca2N2O8 |
| global charge | 0 |
| mol weight | 520.564 |
| InChIKey | OIIPAMUQKJTZMN-QFWOMMJSSA-L |
| InChI | InChI=1S/C22H22N2O8.2Ca/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;/h4-7,10,14-15,17,25,28-29H,1-3H3,(H2,23,31);;/q-2;2*+2/p-2/t7-,10+,14+,15-,17-,22-;;/m0../s1 |
| SMILES | C[C@H]1C2=CC=CC([O-])=C2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@@H]21.[Ca+2].[Ca+2] |
MNX internals
| InChI (mnx) | InChI=1/C22H22N2O8.2Ca/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;/h4-7,10,14-15,17,25,28-29H,1-3H3,(H2,23,31);;/q-2;2*+2/t7-,10+,14+,15-,17-,22-;;/m0../s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:7]1[C:8]2=[C:11]([C:9]([OH:25])=[CH:6][CH:4]=[CH:5]2)[C:16](=[O:26])[C:12]2=[C:19]([OH:29])[C@@:22]3([O-:32])[C@H:14]([C@H:15]([N:24]([CH3:2])[CH3:3])[C:18]([OH:28])=[C:13]([C:21](=[NH:23])[OH:31])[C:20]3=[O:30])[C@@H:17]([O-:27])[C@H:10]12.[Ca+2:33].[Ca+2:34] |
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