| Properties | Image |
|---|
| MNX_ID | MNXM165570 |
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| reference | sabiorkM:23769 |
| formula | C21H25NO11 |
| global charge | 0 |
| mol weight | 467.427 |
| InChIKey | KKDWIUJBUSOPGC-KPPVFQKOSA-N |
| InChI | InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18?,19+,21+/m0/s1 |
| SMILES | CC1=CC(=O)OC2=C1C=CC(O[C@]1(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H](C(O)[C@H](O)CO)O1)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18?,19+,21+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:9]1=[CH:5][C:16](=[O:27])[O:31][C:15]2=[C:12]1[CH:4]=[CH:3][C:11]([O:32][C@:21]1([C:20](=[O:29])[OH:30])[CH2:7][C@H:13]([OH:25])[C@@H:17]([N:22]=[C:10]([CH3:2])[OH:24])[C@H:19]([CH:18]([C@@H:14]([CH2:8][OH:23])[OH:26])[OH:28])[O:33]1)=[CH:6]2 |
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