| Properties | Image |
|---|
| MNX_ID | MNXM147366 |
 |
| reference | metacycM:CPD-15787 |
| formula | C21H17O9 |
| global charge | -1 |
| mol weight | 413.358 |
| InChIKey | BLWHPKDCXOWBOD-GSOWBQNUSA-M |
| InChI | InChI=1S/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/p-1/t9-,15-,21+/m0/s1 |
| SMILES | CC[C@@]1(O)C[C@H](O)C2=C(C(O)=C3C(=O)C4=C(C(=O)C3=C2O)C(O)=CC=C4)[C@H]1C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/t9-,15-,21+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:2][C@@:21]1([OH:30])[CH2:6][C@H:9]([OH:23])[C:11]2=[C:18]([OH:26])[C:14]3=[C:13]([C:16](=[O:24])[C:7]4=[C:10]([C:8]([OH:22])=[CH:5][CH:3]=[CH:4]4)[C:17]3=[O:25])[C:19]([OH:27])=[C:12]2[C@H:15]1[C:20](=[O:28])[OH:29] |
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