| Properties | Image |
|---|
| MNX_ID | MNXM153142 |
 |
| reference | keggD:D03387 |
| formula | C17H17KN2O6S |
| global charge | 0 |
| mol weight | 416.496 |
| InChIKey | DNAXYSPCMDEAQB-GJUCOGTPSA-M |
| InChI | InChI=1S/C17H18N2O6S.K/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);/q;+1/p-1/t9?,10-,11+,14-;/m1./s1 |
| SMILES | CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O.[K+] |
MNX internals
| InChI (mnx) | InChI=1/C17H18N2O6S.K/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);/q;+1/t9?,10-,11+,14-;/m1./s1 |
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| SMILES (mnx) | [CH3:1][C:17]1([CH3:2])[C@H:11]([C:16](=[O:24])[OH:25])[N:19]2[C:13](=[O:21])[C@@H:10]([N:18]=[C:12]([CH:9]([C:8]3=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]3)[C:15](=[O:22])[OH:23])[OH:20])[C@H:14]2[S:26]1.[K+:27] |
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