| Properties | Image |
|---|
| MNX_ID | MNXM1129513 |
 |
| reference | chebi:176355 |
| formula | C22H23ClO11 |
| global charge | 0 |
| mol weight | 498.868 |
| InChIKey | VDTNZDSOEFSAIZ-HVOKISQTSA-N |
| InChI | InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18+,19+,20-,22-;/m1./s1 |
| SMILES | COC1=C(O)C=CC(C2=[O+]C3=C(C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)=CC(O)=C3)=C1.[Cl-] |
MNX internals
| InChI (mnx) | InChI=1/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18+,19+,20-,22-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][O:30][C:15]1=[C:12]([OH:25])[CH:3]=[CH:2][C:9]([C:21]2=[O+:31][C:14]3=[CH:6][C:10]([OH:24])=[CH:5][C:13]([O-:26])=[C:11]3[CH:7]=[C:16]2[O:32][C@H:22]2[C@H:20]([OH:29])[C@@H:19]([OH:28])[C@@H:18]([OH:27])[C@@H:17]([CH2:8][OH:23])[O:33]2)=[CH:4]1.[ClH:34] |
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