A1ETS
Summary
| Name: | Liquiritin apioside |
| Synonyms: | (2S)-2-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxyphenyl]-7-oxidanyl-2,3-dihydrochromen-4-one |
| Formula: | C26 H30 O13 |
| Formal charge: | 0 |
| Formula weight: | 550.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R})-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxyphenyl]-7-oxidanyl-2,3-dihydrochromen-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | FTVKHUHJWDMWIR-DWMQJYMWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3CC(=O)c4ccc(O)cc4O3)[C@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Oc2ccc(cc2)[CH]3CC(=O)c4ccc(O)cc4O3)[CH](O[CH]5OC[C](O)(CO)[CH]5O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@@H]2CC(=O)c3ccc(cc3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CC(=O)c3ccc(cc3O2)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O |
