precursor

Showing entry for Melilotic acid

Identification

PhytoHub ID
PHUB000623
Name
Melilotic acid
Systematic Name
Not Available
Synonyms
  • 3-(2-Hydroxyphenyl)propionic acid
  • Dihydro-o-coumaric acid
  • o-Hydrocoumaric acid
CAS Number
Not Available
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
3-(2-hydroxyphenyl)propanoic acid
InChI Key
CJBDUOMQLFKVQC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
SMILES
OC(=O)CCC1=CC=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.76e+00 g/l
LogS (ALOGPS)
-1.78
LogP (ALOGPS)
1.12
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
57.53
Refractivity
43.947500000000005
Polarizability
16.770918778532902
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.00242095777374
pKa (strongest acidic)
4.216609444542158
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenylpropanoic acids
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Phenylpropanoic acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
["monocarboxylic acid", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000540MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006335MassBankEI-B Spectrum - -, [M]+*View Spectra
KO001676MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO001677MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001678MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001679MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001680MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-01r6-1920000000-ecd488078d5985eafbfb2014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-01r6-1920000000-ecd488078d5985eafbfb2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0910000000-b8cabfe5c488ee1ed6042017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-3900000000-58936d8a48b093519ddf2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00g0-9660000000-6b8bf956c803144896702017-10-06View 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-QQ , negativesplash10-014i-0900000000-9be30b68ac3a0ad3df6e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0900000000-0dbababdf59aa8829b0c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-05fr-0900000000-168a901fccbb4f1968d02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-1900000000-d8ea269e67bd24e633aa2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-5900000000-337a9131168ae129bf9e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-00di-0900000000-43f2a467bcbee742fee22017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-9adde0cc4bea462de6612021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-de3ff31763098e280e322021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-05fr-0900000000-5777067548061cda18bf2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00di-0900000000-d7b812ec743763dc8ed22021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-05fr-0900000000-ee2762870ca42fef29432021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-5cf8803d756201d8053a2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-2900000000-6784db2a14b98ff73d392016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9300000000-20e163ee7cf68d1903d52016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-03d3c3e2a1e37e56c6642016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-1900000000-1aab1942696c4a143efb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-e8222e98d8f7bc4e7bde2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-b7a29c579ef060cdc6302021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-3900000000-b1e43f2b95b1157320912021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-217c3ef57768e4d5c9a52021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-fdb6c955b5072a411a8f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-1900000000-940a0dff66b02484072d2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-209c76387b87ff609feb2021-09-24View 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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