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17365-11-6 | Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3R,5S)-5-carboxy-2,3,5-trihydroxycyclohexyl ester
CAS No: 17365-11-6 Catalog No: AG001Z3R MDL No:
Product Description
Catalog Number:
AG001Z3R
Chemical Name:
Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3R,5S)-5-carboxy-2,3,5-trihydroxycyclohexyl ester
CAS Number:
17365-11-6
Molecular Formula:
C14H16O10
Molecular Weight:
344.2708
IUPAC Name:
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
InChI:
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
InChI Key:
LDPLFHGGZNSKDS-FTBFGRRBSA-N
SMILES:
O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
344.074g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
344.272g/mol
Monoisotopic Mass:
344.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
Literature
| Title | Journal |
|---|---|
| Metabolomics-driven nutraceutical evaluation of diverse green tea cultivars. | PloS one 20110101 |
| Identifications of inhibitors of IgE production by human lymphocytes isolated from 'Cha Chuukanbohon Nou 6' tea leaves. | Journal of the science of food and agriculture 20100115 |
| Rat electropharmacograms of the flavonoids rutin and quercetin in comparison to those of moclobemide and clinically used reference drugs suggest antidepressive and/or neuroprotective action. | Phytomedicine : international journal of phytotherapy and phytopharmacology 20090401 |
| Theogallin and L-theanine as active ingredients in decaffeinated green tea extract: II. Characterization in the freely moving rat by means of quantitative field potential analysis. | The Journal of pharmacy and pharmacology 20071001 |
| Theogallin and L-theanine as active ingredients in decaffeinated green tea extract: I. electrophysiological characterization in the rat hippocampus in-vitro. | The Journal of pharmacy and pharmacology 20070801 |
| Source density analysis of the human EEG after ingestion of a drink containing decaffeinated extract of green tea enriched with L-theanine and theogallin. | Nutritional neuroscience 20070101 |
| Molecular and sensory studies on the umami taste of Japanese green tea. | Journal of agricultural and food chemistry 20060405 |
| LC-SSI-MS techniques as efficient tools for characterization of nonvolatile phenolic compounds of a special Hungarian wine. | Journal of chromatographic science 20040301 |
| Metabolite profiling using (1)H NMR spectroscopy for quality assessment of green tea, Camellia sinensis (L.). | Journal of agricultural and food chemistry 20040225 |
| Black tea represents a major source of dietary phenolics among regular tea drinkers. | Free radical research 20021001 |
| Differential inhibition of reverse transcriptase and cellular DNA polymerase-alpha activities by lignans isolated from Chinese herbs, Phyllanthus myrtifolius Moon, and tannins from Lonicera japonica Thunb and Castanopsis hystrix. | Antiviral research 19950801 |
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