CID 71306904 半水合氯烯酸

CAS 6001-76-9 MFCD02179353

化学结构图

6001-76-9
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. FormulaC32H38O19
Mol. Weight726.63
Melting Point206-210 °C (dec.)

别名和识别编码

Chemical NameChlorogenic acid hemihydrate
MDL NumberMFCD02179353
CAS Number6001-76-9
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 ID71306904
Beilstein Registry Number3039251
EC Number206-325-6
Chemical Name Translation半水合氯烯酸
LabNetwork Molecule IDLN02141652
InChIInChI=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 SMILESC1[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

相关文献及参考

安全信息

WGK Germany3
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Storage condition

系列性分类

  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Bioactive Small Molecules - Cell Biology
  4. C-CH - Bioactive Small Molecules
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C13 to C42+ - Carboxylic Acids
  1. Functional Group 官能团索引
  2. 1,2-diphenol
  1. Functional Group 官能团索引
  2. alpha-hydroxyacid

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