| Properties | Image |
|---|
| MNX_ID | MNXM149104 |
 |
| reference | metacycM:CPD-15780 |
| formula | C22H18O9 |
| global charge | 0 |
| mol weight | 426.377 |
| InChIKey | FCUPTGDGQULLKX-VXNXSFHZSA-N |
| InChI | InChI=1S/C22H18O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,16,23,27-28,30H,3,7H2,1-2H3/t16?,22-/m1/s1 |
| SMILES | CC[C@@]1(O)CC(=O)C2=C(C(O)=C3C(=O)C4=C(C(=O)C3=C2O)C(O)=CC=C4)C1C(=O)OC |
MNX internals
| InChI (mnx) | InChI=1/C22H18O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,16,23,27-28,30H,3,7H2,1-2H3/t16?,22-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@@:22]1([OH:30])[CH2:7][C:10](=[O:24])[C:12]2=[C:19]([OH:27])[C:15]3=[C:14]([C:17](=[O:25])[C:8]4=[C:11]([C:9]([OH:23])=[CH:6][CH:4]=[CH:5]4)[C:18]3=[O:26])[C:20]([OH:28])=[C:13]2[CH:16]1[C:21](=[O:29])[O:31][CH3:2] |
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