| Properties | Image |
|---|
| MNX_ID | MNXM120369 |
 |
| reference | chebi:3501 |
| formula | C16H16N3NaO7S2 |
| global charge | 0 |
| mol weight | 449.442 |
| InChIKey | GNWUOVJNSFPWDD-XMZRARIVSA-M |
| InChI | InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1 |
| SMILES | CO[C@@]1(NC(=O)CC2=CC=CS2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/t14-,16+;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][O:25][C@@:16]1([N:18]=[C:10]([CH2:5][C:9]2=[CH:3][CH:2]=[CH:4][S:27]2)[OH:20])[C:13](=[O:23])[N:19]2[C:11]([C:12](=[O:21])[OH:22])=[C:8]([CH2:6][O:26][C:15](=[NH:17])[OH:24])[CH2:7][S:28][C@H:14]12.[Na+:29] |
|