Apiin
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Also Known As: apiin|Apioside|Apigenin-7-apioglucoside|Apiin (Standard)|Spectrum_000204|SpecPlus_000939|Apiin (11)|Spectrum2_001800|Spectrum3_001787|Spectrum4_001817|Spectrum5_000553|APIIN [MI]|apigenin-7-apiosylglucoside|Apigenin-7-O-apioglucoside|BSPBio_003313|KBioGR_002458|KBioSS_000684|SPECTRUM350025|DivK1c_007035|SPBio_001759|APIIN (REFERENCE GRADE)|EINECS 247-780-0|ERK5-6E19|HY-N0577R|KBio1_001979|KBio2_000684|KBio2_003252|KBio2_005820|KBio3_002815|apigenin-7-O-glucoside-2-apiose|Apigenin-7-(2-O-apiosylglucoside)|HY-N0577
| Molecular Formula | C26H28O14 |
|---|---|
| Molecular Weight | 564.1479 g/mol |
| LogP | -1.4852 |
| Topological Polar Surface Area | 228.97 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 564.1479 |
| Monoisotopic Mass | 564.1479 |
| Heavy Atoms | 40 |
| Complexity | 1407.0167 |
Chemical Identifiers
| CAS Number | 26544-34-3 |
|---|---|
| SMILES | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O |
Product Overview
Apiin (CAS 26544-34-3), with molecular formula C26H28O14 and molecular weight 564.1479 g/mol. IUPAC: 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one.
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