| Properties | Image |
|---|
| MNX_ID | MNXM1388762 |
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| reference | chebi:206794 |
| formula | C22H24N2O9 |
| global charge | 0 |
| mol weight | 460.439 |
| InChIKey | SAMSFFYLHHWKPS-AVCZALEUSA-N |
| InChI | InChI=1S/C22H24N2O9/c1-10-4-2-7-14(26)16(10)21(30)33-19-13(9-15(32-22(23)31)17(27)18(19)28)24-20(29)11-5-3-6-12(25)8-11/h2-8,13,15,17-19,25-28H,9H2,1H3,(H2,23,31)(H,24,29)/t13-,15+,17-,18+,19+/m0/s1 |
| SMILES | CC1=CC=CC(O)=C1C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(N)=O)C[C@@H]1NC(=O)C1=CC(O)=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C22H24N2O9/c1-10-4-2-7-14(26)16(10)21(30)33-19-13(9-15(32-22(23)31)17(27)18(19)28)24-20(29)11-5-3-6-12(25)8-11/h2-8,13,15,17-19,25-28H,9H2,1H3,(H2,23,31)(H,24,29)/t13-,15+,17-,18+,19+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:10]1=[C:16]([C:21](=[O:30])[O:33][C@@H:19]2[C@@H:13]([N:24]=[C:20]([C:11]3=[CH:8][C:12]([OH:25])=[CH:6][CH:3]=[CH:5]3)[OH:29])[CH2:9][C@@H:15]([O:32][C:22](=[NH:23])[OH:31])[C@H:17]([OH:27])[C@H:18]2[OH:28])[C:14]([OH:26])=[CH:7][CH:2]=[CH:4]1 |
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