| Properties | Image |
|---|
| MNX_ID | MNXM105190 |
 |
| reference | keggD:D11555 |
| formula | C20H31CaN7O12 |
| global charge | 0 |
| mol weight | 601.583 |
| InChIKey | NPPBLUASYYNAIG-BWDMFOMUSA-L |
| InChI | InChI=1S/C20H23N7O7.Ca.5H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;;;;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;5*1H2/q;+2;;;;;/p-2/t12-,13-;;;;;;/m0....../s1 |
| SMILES | NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=C3)N2C=O)N1.O.O.O.O.O.[Ca+2] |
MNX internals
| InChI (mnx) | InChI=1/C20H23N7O7.Ca.5H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;;;;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;5*1H2/q;+2;;;;;/t12-,13-;;;;;;/m0....../s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:11]([NH:22][CH2:7][C@H:12]2[CH2:8][NH:23][C:16]3=[C:15]([C:18]([OH:32])=[N:26][C:20](=[NH:21])[NH:25]3)[N:27]2[CH:9]=[O:28])=[CH:4][CH:2]=[C:10]1[C:17]([NH:24][C@@H:13]([CH2:5][CH2:6][C:14](=[O:29])[OH:30])[C:19](=[O:33])[OH:34])=[O:31].[Ca+2:35].[OH2:36].[OH2:37].[OH2:38].[OH2:39].[OH2:40] |
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