precursor

Showing entry for Esculetin

Identification

PhytoHub ID
PHUB000239
Name
Esculetin
Systematic Name
Not Available
Synonyms
  • 6,7-dihydroxy-2H-1-benzopyran-2-one
  • 6,7-Dihydroxycoumarin
  • Aesculetin
  • Cichorigenin
  • Esculetol
CAS Number
Not Available
Average Mass
178.143
Monoisotopic Mass
178.026608673
Chemical Formula
C9H6O4
IUPAC Name
6,7-dihydroxy-2H-chromen-2-one
InChI Key
ILEDWLMCKZNDJK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES
OC1=C(O)C=C2C=CC(=O)OC2=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.60e+00 g/l
LogS (ALOGPS)
-1.59
LogP (ALOGPS)
1.38
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
66.76
Refractivity
45.510400000000004
Polarizability
16.308798219269406
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.265690100804251
pKa (strongest acidic)
7.9149077763827895
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycoumarins
Direct Parent Name
6,7-dihydroxycoumarins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "7-hydroxycoumarins", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["a coumarin", "coumarins", "hydroxycoumarin"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "6,7-dihydroxycoumarin", "7-hydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML01641MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01652MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01674MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01684MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML81210MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81211MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00077MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00078MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00079MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00080MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00081MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00082MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00083MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00084MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
JP004081MassBankEI-B Spectrum - -, [M]+*View Spectra
ML003901MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
ML003951MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
PR100474MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100938MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100939MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS125001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS125002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS125003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS125007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS125008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS125009ReSpectN/A Spectrum - 30, [M-H]-View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-7900000000-22e400291639a7bbb33a2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-7900000000-22e400291639a7bbb33a2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f7k-0900000000-27f017ab7c2ce7d515942017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-4091000000-75f069a0c45a2105bec72017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-099787543429855740d52017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-7463290884843ecedfcd2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0561-0900000000-51a6f720320ed2c06bad2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-0900000000-293c319b48c0eef0fc1f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-1900000000-c1c544e7e6908455b35a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-055r-9600000000-ab9e766b7e2e6ca68e242017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-55055a28076339d9e00c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-057i-0900000000-f1f7d3c5c646263fec5a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0059-0900000000-b32d205aa8377f348f322017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0059-0900000000-c52a5a89a2694dc97b3f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-0900000000-84537a7c4f55946e68142017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-0900000000-6fd1fa0c3284283918962017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0900000000-01cff2483b03717e8be32017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0900000000-df8ba2ed269c599a34fd2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-05fr-1900000000-27b50b8924af5378d7b02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0900000000-6e66bee9ed2657fcd00a2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-1900000000-55cc4447de7427b3e5e02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-0900000000-1b218d16bdf44f9f7e042017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00e9-0900000000-f445625d24b1436ba21e2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-96b92caac30fde152f752016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-d2c3a55e9c5410dcf2c62016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-4900000000-3333d8cac0ad0cd849dd2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-584e96c31f961d05b6d72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-5abbabd3e97d0592e3692016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-4900000000-bc43365ec40caf4ed6e92016-08-03View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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