| Properties | Image |
|---|
| MNX_ID | MNXM164353 |
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| reference | biggM:CE5547 |
| formula | C18H23N4O9S |
| global charge | -1 |
| mol weight | 471.468 |
| InChIKey | XTLRYYYPDRZRCW-HTDYCOQPSA-M |
| InChI | InChI=1S/C18H24N4O9S/c19-7(18(30)31)1-2-12(25)22-9(17(29)21-5-13(26)27)6-32-16-14-8(20-4-11(14)24)3-10(23)15(16)28/h3,7,9,11,20,23-24,28H,1-2,4-6,19H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/p-1/t7-,9+,11?/m1/s1 |
| SMILES | N[C@H](CCC(O)=N[C@@H](CSC1=C2C(=CC([O-])=C1O)NCC2O)C(O)=NCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H24N4O9S/c19-7(18(30)31)1-2-12(25)22-9(17(29)21-5-13(26)27)6-32-16-14-8(20-4-11(14)24)3-10(23)15(16)28/h3,7,9,11,20,23-24,28H,1-2,4-6,19H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/t7-,9+,11?/m1/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:2][C:12](=[N:22][C@@H:9]([CH2:6][S:32][C:16]1=[C:14]2[C:8](=[CH:3][C:10]([OH:23])=[C:15]1[OH:28])[NH:20][CH2:4][CH:11]2[OH:24])[C:17](=[N:21][CH2:5][C:13](=[O:26])[OH:27])[OH:29])[OH:25])[C@H:7]([C:18](=[O:30])[OH:31])[NH2:19] |
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