| Properties | Image |
|---|
| MNX_ID | MNXM114604 |
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| reference | metacycM:CPD-15087 |
| formula | C21H19O9 |
| global charge | -1 |
| mol weight | 415.374 |
| InChIKey | KLLCDVSOGLKTDV-VJXVFPJBSA-M |
| InChI | InChI=1S/C21H20O9/c22-8-14-17(25)19(27)20(28)21(30-14)16-11(24)7-13-15(18(16)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/p-1/t14-,17-,19+,20-,21+/m1/s1 |
| SMILES | O=C1C=C(C2=CC=CC=C2)OC2=C1C(O)=C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=C2 |
MNX internals
| InChI (mnx) | InChI=1/C21H20O9/c22-8-14-17(25)19(27)20(28)21(30-14)16-11(24)7-13-15(18(16)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/t14-,17-,19+,20-,21+/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:9]([C:12]2=[CH:6][C:10](=[O:23])[C:15]3=[C:13]([CH:7]=[C:11]([OH:24])[C:16]([C@H:21]4[C@H:20]([OH:28])[C@@H:19]([OH:27])[C@H:17]([OH:25])[C@@H:14]([CH2:8][OH:22])[O:30]4)=[C:18]3[OH:26])[O:29]2)[CH:5]=[CH:3]1 |
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