precursor

Showing entry for Herniarin

Identification

PhytoHub ID
PHUB000257
Name
Herniarin
Systematic Name
Not Available
Synonyms
  • 7-Methoxy-2H-chromen-2-one
CAS Number
Not Available
Average Mass
176.171
Monoisotopic Mass
176.047344118
Chemical Formula
C10H8O3
IUPAC Name
7-methoxy-2H-chromen-2-one
InChI Key
LIIALPBMIOVAHH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.99e-01 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
1.88
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
35.53
Refractivity
48.01180000000001
Polarizability
17.42684270138301
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.830651313921493
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
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
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["coumarins"]
Substituent Names
["1-benzopyran", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP001134MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004097MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-005a-5900000000-a51cb4413d70fe3ecdcc2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-2900000000-5b9073b915d7242687022017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-005a-5900000000-a51cb4413d70fe3ecdcc2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-2900000000-5b9073b915d7242687022018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-0900000000-213046cadb13b24377802017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-00e9-0900000000-4a3dcfd5346e0e2a65ca2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00e9-0900000000-e8134a5ce939ed3891102017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00e9-0900000000-e8134a5ce939ed3891102017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00b9-2900000000-8975e7f06b2c1779fc872017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 12V, negativesplash10-03dl-5900000000-d235a93122ae0924491c2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 15V, negativesplash10-03ec-7900000000-a0be9b4582f5680772392020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 22V, negativesplash10-03ec-9800000000-fb88eaf46b524a0103672020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-001i-4900000000-79f400e005b4b0abd2202020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, negativesplash10-000l-9800000000-defb1852c01d2e5c38732020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, negativesplash10-0006-9600000000-0b4321e67197e681a6c62020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-8662befff7041bc3c0192021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-000i-9600000000-c8338c49921cebe4c8082021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-001i-5900000000-7d4b5b1155355c18e6802021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-a780bc6bc930a176af922021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-2a59cdf525e794c8bdd72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-6233a6992d4f3e8c7c6a2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-0b88e2f92a1ca7f4b51c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-9886d3e9db07e94c90082016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fis-3900000000-e49193208460a6f4cf592016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-b25d33bd5abcda83159d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-bc4c58f50f3e417616c42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgi-2900000000-6b0a0a442b520d5079b62016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-00ffe2c25b8beb0eeaa02021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-3ab745d21b37980c43612021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-7900000000-5a569237127af07c25c12021-09-23View 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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