precursor metabolite

Showing entry for Avenanthramide O

Identification

PhytoHub ID
PHUB002973
Name
Avenanthramide O
Systematic Name
Not Available
Synonyms
  • Avenanthramide 2pd
CAS Number
Not Available
Average Mass
325.32
Monoisotopic Mass
325.095022587
Chemical Formula
C18H15NO5
IUPAC Name
5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid
InChI Key
FRNDILDQFSAXAR-ZPUQHVIOSA-N
InChI Identifier
InChI=1S/C18H15NO5/c20-13-7-5-12(6-8-13)3-1-2-4-17(22)19-16-10-9-14(21)11-15(16)18(23)24/h1-11,20-21H,(H,19,22)(H,23,24)/b3-1+,4-2+
SMILES
OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
106.86
Refractivity
92.87380000000002
Polarizability
33.80788128840767
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.6100212917755072
pKa (strongest acidic)
3.3071329604039654
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
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Alkaloid metabolites
Metabolite Sub-class
Aventhramides

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Avenanthramide ON-containing compoundsAlkaloidsMiscellaneous alkaloidsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00di-0900000000-d9917d3659004b18b5ff2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00di-0900000000-056e5125297f2e458fb52017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0926000000-b8d06090e19ab590dcca2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0910000000-fd39e08f49f251177a102016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2900000000-669d5744a7a66b0d91a02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-0398000000-fa9fbb83f7fea83fbd762016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-0792000000-8c3569f2231a6c3507882016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-a58bfbf1b73c9ff637682016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0409000000-cc731c2a6e54384906232021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i1-0903000000-841c48b012af116eeb802021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-0920000000-bb8ea586bb43dc10cdf22021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-2f9e89f1b7e727f218692021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0490000000-33f126a2719b77f61fa72021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-2690000000-f639b55382b2a0b5b3252021-09-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Avenanthramide O Avenanthramide 2chumanplasmaunknown1h-3h20-50 nmol/LNot AvailableC16H13NO6315.074287143 Publications
Avenanthramide O Avenanthramide Ohumanplasmaunchanged3h-5h20-50 nmol/LNot AvailableC18H15NO5325.095022587 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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