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