| Properties | Image |
|---|
| MNX_ID | MNXM164349 |
 |
| reference | biggM:CE5546 |
| formula | C19H25N4O9S |
| global charge | -1 |
| mol weight | 485.495 |
| InChIKey | UMHIHIHOPWDCAG-RLBMWQAVSA-M |
| InChI | InChI=1S/C19H26N4O9S/c1-23-6-12(25)15-10(23)4-11(24)16(29)17(15)33-7-9(18(30)21-5-14(27)28)22-13(26)3-2-8(20)19(31)32/h4,8-9,12,24-25,29H,2-3,5-7,20H2,1H3,(H,21,30)(H,22,26)(H,27,28)(H,31,32)/p-1/t8-,9+,12?/m1/s1 |
| SMILES | CN1CC(O)C2=C1C=C([O-])C(O)=C2SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(O)=NCC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H26N4O9S/c1-23-6-12(25)15-10(23)4-11(24)16(29)17(15)33-7-9(18(30)21-5-14(27)28)22-13(26)3-2-8(20)19(31)32/h4,8-9,12,24-25,29H,2-3,5-7,20H2,1H3,(H,21,30)(H,22,26)(H,27,28)(H,31,32)/t8-,9+,12?/m1/s1 |
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| SMILES (mnx) | [CH3:1][N:23]1[CH2:6][CH:12]([OH:25])[C:15]2=[C:17]([S:33][CH2:7][C@@H:9]([C:18](=[N:21][CH2:5][C:14](=[O:27])[OH:28])[OH:30])[N:22]=[C:13]([CH2:3][CH2:2][C@H:8]([C:19](=[O:31])[OH:32])[NH2:20])[OH:26])[C:16]([OH:29])=[C:11]([OH:24])[CH:4]=[C:10]21 |
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