CID 71306904 半水合氯烯酸
CAS 6001-76-9 MFCD02179353
化学结构图
SMILES: O.O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
化学属性
| Mol. Formula | C32H38O19 |
|---|---|
| Mol. Weight | 726.63 |
| Melting Point | 206-210 °C (dec.) |
别名和识别编码
| Chemical Name | Chlorogenic acid hemihydrate |
|---|---|
| MDL Number | MFCD02179353 |
| CAS Number | 6001-76-9 |
| Synonym | (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate {LY} (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate {} {LY} (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate {} {} {LY} (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate {} {} {} {LY} (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate {} {} {} {} {LY} (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate {} {} {} {} {} {LY} (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate {} {} {} {} {} {} {LY} (1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic a |
| PubChem Substance ID | 71306904 |
| Beilstein Registry Number | 3039251 |
| EC Number | 206-325-6 |
| Chemical Name Translation | 半水合氯烯酸 |
| LabNetwork Molecule ID | LN02141652 |
| InChI | InChI=1S/2C16H18O9.H2O/c2*17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;/h2*1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);1H2/b2*4-2+;/t2*11-,12-,14-,16+;/m11./s1 |
| Canonical SMILES | C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(O)C(=O)O.C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(O)C(=O)O.O |
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分类
- {SNA} Allium sativum (Garlic), Bioactive Small Molecules, Building Blocks, C-CH, C13 to C42+,
- {SNA} Allium sativum (Garlic), Building Blocks, C13 to C42+, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Cichorium intybus (Chicory), Hordeum vulgare (Barley), Humulus lupulus (Hops), Hypericum perforatum (St John's wort), Linum usitatissimum (Flax), Organic Building Blocks, Phytochemicals by Plant (Food/Spice/Herb), Sambucus nigra (Elderberry), Vaccinium macrocarpon (Cranberry), Vaccinium myrtillus (Bilberry), Zingiber officinale (Ginger), 细胞生物学, 营养研究
