Identification

PhytoHub ID
PHUB001173
Name
Feruloylglycine
Systematic Name
3ʹ-Methoxycinnamic acid-4ʹ-glycine
Synonyms
Not Available
CAS Number
Not Available
Average Mass
251.238
Monoisotopic Mass
251.079372523
Chemical Formula
C12H13NO5
IUPAC Name
N-feruloylglycine
InChI Key
CLGNQAIRBLDHIN-HWKANZROSA-N
InChI Identifier
InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+
SMILES
COC1=CC(\C=C\C(=O)NCC(O)=O)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.27e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
1.59
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
5
Polar Surface Area
95.85999999999999
Refractivity
64.3075
Polarizability
25.08577439429647
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.7105431813130125
pKa (strongest acidic)
3.314194528574587
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor
Ferulic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
N-acyl-alpha amino acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acid amides", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides", "Styrenes"]
External Descriptor Annotations
["N-acylglycine"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cinnamic acid amide", "Cinnamic acid or derivatives", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Secondary carboxylic acid amide", "Styrene"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Ferulic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Ferulic acidBeerBeverages, Alcoholic PublicationsShow
Ferulic acidBilberryFruit, Berries PublicationsShow
Ferulic acidBlack mulberryFruit, Berries PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Ferulic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Ferulic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Ferulic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Ferulic acidCocoa beanCocoa and cocoa products PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Ferulic acidCoffeeCoffee and coffee products PublicationsShow
Ferulic acidCommon beanPulses and beans PublicationsShow
Ferulic acidCommon walnutNuts PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Ferulic acidCommon wheatCereals and cereal products PublicationsShow
Ferulic acidCornCereals and cereal products PublicationsShow
Ferulic acidDateFruit, Other fruits PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
Ferulic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Ferulic acidEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
Ferulic acidFennelHerbs and Spices PublicationsShow
Ferulic acidGrapefruitFruit, Citrus PublicationsShow
Ferulic acidHard wheatCereals and cereal products PublicationsShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Ferulic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
Ferulic acidOlive, greenFruit, Drupes PublicationsShow
Ferulic acidOrange juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
Ferulic acidRapeseedOilseed crops PublicationsShow
Ferulic acidRed raspberryFruit, Berries PublicationsShow
Ferulic acidRiceCereals and cereal products PublicationsShow
Ferulic acidRosemaryHerbs and Spices PublicationsShow
Ferulic acidRye breadCereals and cereal products PublicationsShow
Ferulic acidSpinachVegetables, Leaf vegetables PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Ferulic acidStrawberryFruit, Berries PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
Ferulic acidSweet orangeFruit, Citrus PublicationsShow
Ferulic acidTarragonHerbs and Spices PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Ferulic acidTomatoVegetables, Fruit vegetables PublicationsShow
Ferulic acidWhite wineBeverages, Alcoholic PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Caffeic acid FeruloylglycinehumanurineNot AvailableC12H13NO5251.079372523 Publications
Ferulic acid FeruloylglycineraturineNot AvailableC12H13NO5251.079372523 Publications
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