| Properties | Image |
|---|
| MNX_ID | MNXM164350 |
 |
| reference | biggM:CE5544 |
| formula | C19H22N4O10S |
| global charge | -2 |
| mol weight | 498.47 |
| InChIKey | OKIPDFKDQBFUGS-IEBDPFPHSA-L |
| InChI | InChI=1S/C19H24N4O10S/c20-8(18(30)31)1-2-13(25)23-11(17(29)21-5-14(26)27)6-34-16-7-3-10(19(32)33)22-9(7)4-12(24)15(16)28/h4,8,10-11,22,24,28H,1-3,5-6,20H2,(H,21,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/p-2/t8-,10-,11+/m1/s1 |
| SMILES | N[C@H](CCC([O-])=N[C@@H](CSC1=C2C[C@H](C(=O)O)NC2=CC([O-])=C1O)C(O)=NCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H24N4O10S/c20-8(18(30)31)1-2-13(25)23-11(17(29)21-5-14(26)27)6-34-16-7-3-10(19(32)33)22-9(7)4-12(24)15(16)28/h4,8,10-11,22,24,28H,1-3,5-6,20H2,(H,21,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/t8-,10-,11+/m1/s1 |
 |
| SMILES (mnx) | [CH2:1]([CH2:2][C:13](=[N:23][C@@H:11]([CH2:6][S:34][C:16]1=[C:15]([OH:28])[C:12]([OH:24])=[CH:4][C:9]2=[C:7]1[CH2:3][C@H:10]([C:19](=[O:32])[OH:33])[NH:22]2)[C:17](=[N:21][CH2:5][C:14](=[O:26])[OH:27])[OH:29])[OH:25])[C@H:8]([C:18](=[O:30])[OH:31])[NH2:20] |
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