Identification

PhytoHub ID
PHUB000246
Name
Scopoletin
Synonyms
  • 6-Methoxyumbelliferone
  • 6-O-Methylesculetin
  • 7-Hydroxy-5-methoxycoumarin
  • Chrysatropic acid
  • Gelseminic acid
CAS Number
Not Available
Average Mass
192.17
Monoisotopic Mass
192.042258738
Chemical Formula
C10H8O4
IUPAC Name
scopoletin
InChI Key
RODXRVNMMDRFIK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
SMILES
COC1=C(O)C=C2OC(=O)C=CC2=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.35e+00 g/l
LogS (ALOGPS)
-1.91
LogP (ALOGPS)
1.65
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
55.760000000000005
Refractivity
49.99270000000001
Polarizability
18.309998775137817
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.882342454181455
pKa (strongest acidic)
8.263751612912468
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
BML00349MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00359MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00378MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00384MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00390MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML82150MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML82151MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
PB002203MassBankLC-ESI-QQ Spectrum - 20 eV, unspecifiedView Spectra
PB002204MassBankLC-ESI-QQ Spectrum - 25 eV, unspecifiedView Spectra
PR100472MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100935MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS124801ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS124802ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS124803ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS124807ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS124808ReSpectN/A Spectrum - 20, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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