Chemical fact sheet: Esculetin

The BCDB-database is not an authoritative database. This sheet collates data stored for chemical entry esculetin and its related chemical compound entries 6,7-dihydroxycoumarin , and aesculetin .

Esculetin

Basics

Category
Diarylheptanoids
IUPAC-name
6,7-dihydroxy-2H-chromen-2-one
Formula
C9H6O4
Exact mass
178.02660 g/mol
Molecular weight
No weights stored
Structure
Chemical structure of esculetin
Figure 1.1: Chemical structure of esculetin

Sources

In summary, the chemical esculetin has been analyzed from following sources:

Note that an analysis result in the database may indicate either presence or lack thereof of a chemical in an analyzed sample.

References

  1. S. Shi, Y. Zhao, H. Zhou, Y. Zhang, X. Jiang, and K. Huang, "Identification of antioxidants from Taraxacum mongolicum by high-performance liquid chromatography–diode array detection–radical scavenging detection–electrospray ionization mass spectrometry and nuclear magnetic resonance experiments.," Journal of Chromatography A , vol. 1209 , pp. 145–152 , DOI: 10.1016/j.chroma.2008.09.004 .

Analysis results

Analysis result 1

Detection technique Values Units
UV/Vis 258
301 sh
352
nm
[M⁻ H]⁻ 177 m/z
STD
False
TLC
False
UV/Vis detector description
HPLC-DAD, diode array detector
Mass spectrometer description
HPLC-ESI-MS, HPLC-DAD-ESI-MS
Organism
Taraxacum mongolicum  Hand.-Mazz.
wild
ground, dried
Sample note
The aerial part of Taraxacum mongolicum Hand.-Mazz. was identified by Prof. Liurong Chen. The voucher specimen (TM20041-02) was deposited in Department of Traditional Chinese Medicine and Natural Drug Research, College of Pharmaceutical Sciences, Zheijiang University.
Drying methods
air-dried
Drying temperature
50 °C
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
3
Extraction time
4 h 30 min
Extract drying method
concentration under reduced pressure
Extract drying temperature
45 °C
Dried extract storage temperature
4 °C
Analysis solvents
MeOH
References

S. Shi, Y. Zhao, H. Zhou, Y. Zhang, X. Jiang, and K. Huang, "Identification of antioxidants from Taraxacum mongolicum by high-performance liquid chromatography–diode array detection–radical scavenging detection–electrospray ionization mass spectrometry and nuclear magnetic resonance experiments.," Journal of Chromatography A , vol. 1209 , pp. 145–152 , DOI: 10.1016/j.chroma.2008.09.004 .

6,7-dihydroxycoumarin

Basics

Category
None
IUPAC-name
6,7-dihydroxy-2H-chromen-2-one
Formula
C9H6O4
Exact mass
178.02660 g/mol
Molecular weight
No weights stored
Structure
Chemical structure of 6,7-dihydroxycoumarin
Figure 2.1: Chemical structure of 6,7-dihydroxycoumarin

Sources

No links to any potential source for this chemical in the database.

References

Analysis results

No analysis results for this entry in the database.

Aesculetin

Basics

Category
Coumarins
IUPAC-name
6,7-dihydroxy-2H-chromen-2-one
Formula
C9H6O4
Exact mass
178.02660 g/mol
Molecular weight
178.14100 g/mol
Structure
Chemical structure of aesculetin
Figure 3.1: Chemical structure of aesculetin

Sources

In summary, the chemical aesculetin has been analyzed from following sources:

Note that an analysis result in the database may indicate either presence or lack thereof of a chemical in an analyzed sample.

References

  1. J. Kim, A. Assefa, J. Song, V. Mani, S. Park, S. Lee, K. Lee, D. Kim, and B. Hahn, "Assessment of metabolic profiles in florets of Carthamus species using ultra-performance liquid chromatography-mass spectrometry.," Metabolites , vol. 10 , no. 11 , pp. 440 , DOI: 10.3390/metabo10110440 .
  2. N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis results

Analysis result 1

Detection technique Values Units
[M⁻ H]⁻ 178.02661 m/z
STD
False
TLC
False
UV/Vis detector description
Mass spectrometer description
UHPLC-ESI-QTOF-MS, quadrupole time-of-flight
Organism
Carthamus tinctorius  L.
cultivated
dried, frozen
Sample note
The material (Accession Number 592391) were obtained from USDA National Plant Germplasm system. The seeds were planted and cultivated in a greenhouse at 18-25 °C located at the National Institute of Agricultural Sciences, Jeonju, Korea.These LATE STAGE flower samples were collected when the capitulum begins to expand and the seeds are about to start developing. The florets start to change color to orange/red.
Drying methods
freeze-dried
Dried material storage temperature
-80 °C
Extraction solvents
70 % methanol
Extraction mass/volume-ratio
25 mg/mL
Extraction repeats
5
Extraction time
35 min
Extraction temperature
4 °C
Analysis solvents
70 % methanol
Detection note
The exact mass obtained.
References

J. Kim, A. Assefa, J. Song, V. Mani, S. Park, S. Lee, K. Lee, D. Kim, and B. Hahn, "Assessment of metabolic profiles in florets of Carthamus species using ultra-performance liquid chromatography-mass spectrometry.," Metabolites , vol. 10 , no. 11 , pp. 440 , DOI: 10.3390/metabo10110440 .

Analysis result 2

Detection technique Values Units
[M⁻ H]⁻ 178.02661 m/z
STD
False
TLC
False
UV/Vis detector description
Mass spectrometer description
UHPLC-ESI-QTOF-MS, quadrupole time-of-flight
Organism
Carthamus palaestinus  L.
wild
dried, frozen
Sample note
The material (Accession Number 235663) were obtained from USDA National Plant Germplasm system. The seeds were planted and cultivated in a greenhouse at 18-25 °C located at the National Institute of Agricultural Sciences, Jeonju, Korea.These LATE STAGE flower samples were collected when the capitulum begins to expand and the seeds are about to start developing. The florets start to change color to orange/red.
Drying methods
freeze-dried
Dried material storage temperature
-80 °C
Extraction solvents
70 % methanol
Extraction mass/volume-ratio
25 mg/mL
Extraction repeats
5
Extraction time
35 min
Extraction temperature
4 °C
Analysis solvents
70 % methanol
Detection note
The exact mass obtained.
References

J. Kim, A. Assefa, J. Song, V. Mani, S. Park, S. Lee, K. Lee, D. Kim, and B. Hahn, "Assessment of metabolic profiles in florets of Carthamus species using ultra-performance liquid chromatography-mass spectrometry.," Metabolites , vol. 10 , no. 11 , pp. 440 , DOI: 10.3390/metabo10110440 .

Analysis result 3

Detection technique Values Units
[M⁻ H]⁻ 178.02661 m/z
STD
False
TLC
False
UV/Vis detector description
Mass spectrometer description
UHPLC-ESI-QTOF-MS, quadrupole time-of-flight
Organism
Carthamus lanatus  L.
wild
dried, frozen
Sample note
The material (Accession Number W6 16791)) were obtained from USDA National Plant Germplasm system. The seeds were planted and cultivated in a greenhouse at 18-25 °C located at the National Institute of Agricultural Sciences, Jeonju, Korea.These LATE STAGE flower samples were collected when the capitulum begins to expand and the seeds are about to start developing. The florets start to change color to yellow&/red. The pistils became orange as the development proceeded.
Drying methods
freeze-dried
Dried material storage temperature
-80 °C
Extraction solvents
70 % methanol
Extraction mass/volume-ratio
25 mg/mL
Extraction repeats
5
Extraction time
35 min
Extraction temperature
4 °C
Analysis solvents
70 % methanol
Detection note
The exact mass obtained.
References

J. Kim, A. Assefa, J. Song, V. Mani, S. Park, S. Lee, K. Lee, D. Kim, and B. Hahn, "Assessment of metabolic profiles in florets of Carthamus species using ultra-performance liquid chromatography-mass spectrometry.," Metabolites , vol. 10 , no. 11 , pp. 440 , DOI: 10.3390/metabo10110440 .

Analysis result 4

Detection technique Values Units
[M⁻ H]⁻ 177 m/z
MS²⁻ 133 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Dimitrograd was no. 2-1765. The aerial parts were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z), respectively, are presented from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis result 5

Detection technique Values Units
[M⁻ H]⁻ 177 m/z
MS²⁻ 133 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Dimitrograd was no. 2-1765. The bulbs were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z), respectively, are presented from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis result 6

Detection technique Values Units
[M⁻ H]⁻ 177 m/z
MS²⁻ 133 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Babusnica was no. 2-1767. The aerial parts were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z), respectively, are presented from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis result 7

Detection technique Values Units
[M⁻ H]⁻ 177 m/z
MS²⁻ 133 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Babusnica was no. 2-1767. The bulbs were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z), respectively, are presented from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .