| Properties | Image |
|---|
| MNX_ID | MNXM1171276 |
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| reference | envipathM:...ecfad09ade7b |
| formula | C18H19NO9 |
| global charge | -2 |
| mol weight | 393.348 |
| InChIKey | MMBMQMYHKNCAIT-UHFFFAOYSA-L |
| InChI | InChI=1S/C18H21NO9/c20-14(9-10-27-18(25)26)11-28-17(24)19-13-7-5-12(6-8-13)3-1-2-4-15(21)16(22)23/h1-2,5-8,14,20H,3-4,9-11H2,(H,19,24)(H,22,23)(H,25,26)/p-2 |
| SMILES | O=C([O-])OCCC(O)COC(=O)NC1=CC=C(CC=CCC(=O)C(=O)[O-])C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C18H21NO9/c20-14(9-10-27-18(25)26)11-28-17(24)19-13-7-5-12(6-8-13)3-1-2-4-15(21)16(22)23/h1-2,5-8,14,20H,3-4,9-11H2,(H,19,24)(H,22,23)(H,25,26)/b2-1?/t14? |
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| SMILES (mnx) | [CH:1](=[CH:2][CH2:4][C:15]([C:16]([OH:22])=[O:23])=[O:21])[CH2:3][C:12]1=[CH:6][CH:8]=[C:13]([NH:19][C:17](=[O:24])[O:28][CH2:11][CH:14]([CH2:9][CH2:10][O:27][C:18](=[O:25])[OH:26])[OH:20])[CH:7]=[CH:5]1 |
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