| Properties | Image |
|---|
| MNX_ID | MNXM161625 |
 |
| reference | keggD:D06138 |
| formula | C15H17N2NaO7S2 |
| global charge | 0 |
| mol weight | 424.432 |
| InChIKey | BVGLWBKHBMAPKY-QBGWIPKPSA-M |
| InChI | InChI=1S/C15H16N2O6S2.Na.H2O/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;1H2/q;+1;/p-1/t7-,8-,9+,12-;;/m1../s1 |
| SMILES | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)C3=CSC=C3)C(=O)N2[C@H]1C(=O)[O-].O.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C15H16N2O6S2.Na.H2O/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;1H2/q;+1;/t7-,8-,9+,12-;;/m1../s1 |
 |
| SMILES (mnx) | [CH3:1][C:15]1([CH3:2])[C@H:9]([C:14](=[O:22])[OH:23])[N:17]2[C:11](=[O:19])[C@@H:8]([N:16]=[C:10]([C@@H:7]([C:6]3=[CH:5][S:24][CH:4]=[CH:3]3)[C:13](=[O:20])[OH:21])[OH:18])[C@H:12]2[S:25]1.[Na+:26].[OH2:27] |
|