| Properties | Image |
|---|
| MNX_ID | MNXM1129492 |
 |
| reference | chebi:176108 |
| formula | C21H21ClO10 |
| global charge | 0 |
| mol weight | 468.842 |
| InChIKey | CAHGSEFWVUVGGL-QSLGVYCOSA-N |
| InChI | InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17+,18+,19-,21-;/m1./s1 |
| SMILES | OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O.[Cl-] |
MNX internals
| InChI (mnx) | InChI=1/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17+,18+,19-,21-;/m1./s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:10]([OH:23])=[CH:4][CH:2]=[C:9]1[C:20]1=[O+:29][C:14]2=[CH:6][C:11]([OH:24])=[CH:5][C:13]([O-:25])=[C:12]2[CH:7]=[C:15]1[O:30][C@H:21]1[C@H:19]([OH:28])[C@@H:18]([OH:27])[C@@H:17]([OH:26])[C@@H:16]([CH2:8][OH:22])[O:31]1.[ClH:32] |
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