precursor

Showing entry for Scopoletin

Identification

PhytoHub ID
PHUB000246
Name
Scopoletin
Systematic Name
Not Available
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
7-hydroxy-6-methoxy-2H-chromen-2-one
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
Similar Structures

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
55.76
Refractivity
49.9927
Polarizability
18.30652103593662
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.882342454181455
pKa (strongest acidic)
8.263751612912468
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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
7-hydroxycoumarins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["a small molecule", "coumarins", "hydroxycoumarin"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "7-hydroxycoumarin", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-053r-2490000000-c200887014ff29ef3a8f2014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-053r-2490000000-c200887014ff29ef3a8f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-053r-1490000000-2146bc4f0afceba80b062017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-0900000000-46efa588a7f66072d2942017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2290000000-2215044fdc455cf398612017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-004i-0000092000-fe08120bacfe47df17f22017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-004i-0903000010-279e9ecfac68f75b37fd2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-004i-0903000010-279e9ecfac68f75b37fd2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-004i-0903000010-279e9ecfac68f75b37fd2017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0006-0901000000-f56262960dba956afd502017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-0uk9-0900000000-37644bdb4253d408730b2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-004i-0903000010-279e9ecfac68f75b37fd2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-004l-0900000000-0725f844ed58b7b3db242017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-004i-0900000000-f55cc5686f36a2c31bdf2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-0092-0900000000-2371c5d87e204b2f31872017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0006-0901000000-f56262960dba956afd502017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0fh9-0900000000-9ee871d32b4eb22529b82017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-94eacbe24073498f4dcc2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-18a42b21822b016c32ce2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-0900000000-1dd9600ca8db6c98239b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0900000000-c13de07771b151ebed9e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0uk9-0900000000-37644bdb4253d408730b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-004l-0900000000-0725f844ed58b7b3db242017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-004i-0900000000-f55cc5686f36a2c31bdf2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-ce78be779b8108ca1e102015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-5364ea5b64704765d3f42015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-1900000000-d4ccdf4b37aff5a773772015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-bd8785dd1cd0807268bd2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-8521e4d80e5fe256bb812015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00o1-1900000000-aa4c65b1940903b4e3e62015-04-25View Spectrum

Food Sources

NameGroup
Roman camomileHerbs and Spices PublicationsShow

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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